From: Ultra-high resolution X-ray structure of orthorhombic bovine pancreatic Ribonuclease A at 100K
Space group P212121 (19) Unit cell a = 43.9980 Å b = 45.6970 Å c = 51.8900 Å | |||
---|---|---|---|
Data statistics at 0.85Â Ã… initial refinement | |||
Aimless output | |||
 | Overall | InnerShell | OuterShell |
Low resolution limit | 51.89 | 51.89 | 0.86 |
High resolution limit | 0.85 | 4.66 | 0.85 |
Rmerge (within I+/I−) | 0.076 | 0.051 | 0.697 |
Rmerge (all I+ and I−) | 0.083 | 0.052 | 0.786 |
Rmeas (within I+ /I−) | 0.091 | 0.059 | 0.893 |
Rmeas (all I + and I−) | 0.090 | 0.057 | 0.908 |
Rpim (within I+/I−) | 0.049 | 0.030 | 0.550 |
Rpim (all I+ and I−) | 0.036 | 0.022 | 0.442 |
Rmerge in top intensity bin | 0.034 | – | – |
Total number of observations | 541,174 | 4209 | 11,184 |
Total number unique | 87,934 | 668 | 2925 |
Mean((I)/sd(I)) | 13.2 | 48.6 | 1.6 |
Mn(I) half-set correlation CC(1/2) | 0.998 | 0.996 | 0.402 |
Completeness | 95.2 | 99.9 | 65.2 |
Multiplicity | 6.2 | 6.3 | 3.8 |
Estimates of resolution limits: overall | Â | Â | Â |
 From half-dataset correlation CC(1/2) |  > 0.50: limit = 0.87 Å |  |  |
 From Mn(I/sd) |  > 2.00: limit = 0.88 Å |  |  |
Molrep Output | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Nmon | RF | TF | theta | phi | chi | tx | ty | tz | TFcnt | wRfac | Score |
1 | 1 | 1 | 107.65 | 176.59 | 95.81 | 0.257 | 0.209 | 0.170 | 19.11 | 0.532 | 0.595 |
Final refinement | Â |
---|---|
Refinement method | REFMACS [11] |
Resolution high | 0.85 |
Resolution low | 34.29 |
Number of reflections (observed) | 85,346 |
Number of reflections (R-free) | 4279 |
Number of reflections (R-work) | 79,223 |
R-Factor (R-work) | 0.112 |
R-Factor (R-free) | 0.129 |
RMSD bond lengths (Ã…) | 0.020 |
RMSD bond angle (degree) | 2.474 |
Number of non-hydrogen atoms used in refinement | Â |
Protein atoms | 1129 |
Heterogen atoms | 68 |
Solvent atoms | 293 |
Average isotropic B values (Ã…2) | Â |
Main chain | 4.01 |
Side chain | 5.78 |
Whole chain | 5.05 |