4NBL
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
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 | 2010-10-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97946 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 115.784, 115.784, 79.544 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 65.563 - 1.756 |
R-factor | 0.1563 |
Rwork | 0.155 |
R-free | 0.17900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.069 |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1565) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 115.770 | 115.770 | 1.850 |
High resolution limit [Å] | 1.756 | 5.550 | 1.760 |
Rmerge | 0.031 | 0.511 | |
Number of reflections | 54169 | ||
<I/σ(I)> | 21 | 18.7 | 1.5 |
Completeness [%] | 99.6 | 100 | 99 |
Redundancy | 9.2 | 8.8 | 8.6 |
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 |