4N7J
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Experimental procedure
Experimental method | SINGLE |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-04-16 |
Detector | ADSC |
Wavelength(s) | 0.97946 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 116.004, 116.004, 79.532 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.027 - 1.673 |
R-factor | 0.1582 |
Rwork | 0.157 |
R-free | 0.18210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.019 |
RMSD bond angle | 1.612 |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1492) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 116.023 | 116.023 | 1.760 |
High resolution limit [Å] | 1.673 | 5.290 | 1.670 |
Rmerge | 0.018 | 0.535 | |
Total number of observations | 19496 | 86984 | |
Number of reflections | 63027 | ||
<I/σ(I)> | 32.6 | 32.7 | 1.4 |
Completeness [%] | 100.0 | 99.7 | 99.9 |
Redundancy | 9.7 | 8.8 | 9.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 2-Methyl-2,4-pentanediol, 0.3 M Ammonium Phosphate monobasic, 0.1 M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |