4N7M
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 QUANTUM 315r |
Wavelength(s) | 0.97946 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 115.700, 115.700, 79.691 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 81.812 - 2.125 |
R-factor | 0.1612 |
Rwork | 0.159 |
R-free | 0.19870 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.397 |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 115.593 | 115.593 | 2.240 |
High resolution limit [Å] | 2.123 | 6.710 | 2.120 |
Rmerge | 0.021 | 0.546 | |
Total number of observations | 9972 | 44452 | |
Number of reflections | 31101 | ||
<I/σ(I)> | 22.3 | 30 | 1.4 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 9.9 | 8.9 | 10 |
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 |