4N5D
Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1
Experimental procedure
Experimental method | SINGLE |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-11-24 |
Detector | ADSC |
Wavelength(s) | 0.97946 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 115.075, 115.075, 79.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 81.370 - 2.060 |
R-factor | 0.1706 |
Rwork | 0.170 |
R-free | 0.18900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.094 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 115.100 | 2.170 |
High resolution limit [Å] | 2.060 | 2.060 |
Rmerge | 0.026 | 0.540 |
Number of reflections | 32981 | |
<I/σ(I)> | 22.03 | 3.8 |
Completeness [%] | 98.7 | 98.6 |
Redundancy | 2 | 8.1 |
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 |