Uses scalepack data processed as no merge original index to generate
relevant statistics, including Rmeas, Rmrgd, redundancy, and overall I/sigI.
Suggested as a more objective assessment of data quality since it factors
in redundancy in calculating Rmeas.
< 32 otter /SOLVE/NOVELR> which novelr
novelr: aliased to /max2/people/dbuckler/NOVEL_R/novel_r
< 33 otter /SOLVE/NOVELR> novelr
SCALEPACK (1) or XDS (2)?
1
File name for SCALEPACK no merge original ... output
../nm_smdr.sca
Input upper and lower resolution limits (Angstroms)
1.50 40.0
Number of sin(theta)/lamda bins (up to 100 allowed)?
10
Random P,Q subsets(1) or based on frame ranges(2)?
1
first, last frame number for analysis?
1 265
Unit cell parameters (a,b,c,alf,bet,gam)
34.698 71.491 54.74 90.0 106.549 90.00
REF # 0 0 0 2 -7.000000
-0.1000000 -3.550000 3.6319232E-04 0
REF # 1000 0 33 18 1102.802
1106.920 1093.950 8.2686380E-02 0
REF # 2000 1 12 -32 1230.788
1329.412 1279.800 9.7635679E-02 0
REF # 3000 1 28 -15 3921.005
3827.047 3895.980 5.7780504E-02 0
.
.
.
first and last frame in file is 1 265
NUMBER UNIQUE REFLECTIONS IN RESOL RANGE 39792
NUMBER OBSERVED REFLECTIONS IN RESOL RANGE 212800
NUMBER UNIQUE WITH TOO LOW RES 0
NUMBER UNIQUE WITH TOO HIGH RES 0
< 34 otter /SOLVE/NOVELR> ls -lrt
total 6
-rw-r--r-- 1 dbuckler stock 2798 Oct 5 11:48 fort.8
< 35 otter /SOLVE/NOVELR> more fort.8
Bin Resol limit & midpoint Ntotal (#<=0) Nuniq (#<=0) N.ge.2 Nsingl
1 3.23 0.155 4.07 0.123 16160 ( 10) 3432 ( 2) 3154 278
2 2.56 0.195 2.82 0.177 21779 ( 14) 4068 ( 0) 3999 69
3 2.24 0.223 2.38 0.210 22401 ( 50) 4101 ( 4) 4077 24
4 2.04 0.246 2.13 0.235 22283 ( 98) 4057 ( 3) 4038 19
5 1.89 0.265 1.96 0.255 22484 ( 172) 4108 ( 7) 4102 6
6 1.78 0.281 1.83 0.273 22360 ( 322) 4108 ( 20) 4097 11
7 1.69 0.296 1.73 0.289 22088 ( 416) 4080 ( 22) 4067 13
8 1.62 0.309 1.65 0.303 21884 ( 532) 4071 ( 31) 4049 22
9 1.55 0.322 1.58 0.316 21817 ( 787) 4094 ( 57) 4076 18
10 1.50 0.333 1.53 0.328 19544 ( 927) 3673 ( 51) 3650 23
Totals 212800( 3328) 39792 ( 197) 39309 483Bin Res Rmeas ( Rsym) PCV <I-over-sigma> fract multi
(A) (%) (%) (%) measured data merged data (%)
1 4.07 7.2 ( 6.3) 9.7 14.0 (14.0) 30.2 (31.6) 7.5 4.7
2 2.82 7.0 ( 6.3) 10.6 13.9 (13.9) 32.2 (32.5) 10.2 5.4
3 2.38 7.5 ( 6.8) 11.8 13.5 (13.5) 31.8 (31.9) 10.5 5.5
4 2.13 8.1 ( 7.3) 12.7 13.0 (13.0) 30.6 (30.7) 10.5 5.5
5 1.96 8.8 ( 8.0) 14.3 12.2 (12.2) 28.6 (28.6) 10.6 5.5
6 1.83 10.4 ( 9.4) 16.5 11.1 (11.1) 26.2 (26.2) 10.5 5.4
7 1.73 12.2 ( 11.0) 50.5 10.2 (10.2) 24.1 (24.2) 10.4 5.4
8 1.65 14.2 ( 12.9) 104.8 9.4 ( 9.4) 22.1 (22.1) 10.3 5.4
9 1.58 15.1 ( 13.7) 24.1 8.4 ( 8.4) 19.6 (19.6) 10.3 5.3
10 1.53 19.5 ( 17.6) 163.0 7.4 ( 7.4) 17.7 (17.7) 9.2 5.3
Totals 8.1 ( 7.3) 18.2 11.3 (11.3) 26.3 (26.5) 100.0 5.3Bin Res Imrgd1 Imrgd2 Imrgd3 Fmrgd1 Fmrgd2 Fmrgd3 <Frel>
(A) (%) (%) (%) (%) (%) (%)
1 4.07 6.4 6.5 0.0 3.6 3.5 0.0 115.28
2 2.82 5.9 6.0 0.0 3.4 3.4 0.0 86.86
3 2.38 6.2 6.2 0.0 3.7 3.7 0.0 66.38
4 2.13 6.7 6.9 0.0 4.1 4.2 0.0 55.57
5 1.96 7.3 7.4 0.0 4.7 4.8 0.0 43.17
6 1.83 8.6 9.0 0.0 5.8 6.2 0.0 32.63
7 1.73 10.1 10.0 0.0 7.1 7.2 0.0 26.91
8 1.65 11.7 11.2 0.0 8.2 8.5 0.0 23.58
9 1.58 12.6 13.2 0.0 10.0 10.6 0.0 20.41
10 1.53 16.4 15.4 0.0 12.4 12.6 0.0 17.92
Totals 6.9 6.9 0.0 5.0 5.0 0.0 47.58Frames 1 to 265 from the file:
../nm_smdr.sca metry</font></tt>
<br><tt><font size=-1>&