4NBN
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) | 0.97740 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 115.807, 115.807, 79.672 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.750 |
R-factor | 0.1604 |
Rwork | 0.159 |
R-free | 0.18750 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.298 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.5.5) |
Refinement software | PHENIX (1.8.4_1492) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
Rmerge | 0.053 | 0.033 | 0.458 |
Number of reflections | 104780 | ||
<I/σ(I)> | 16.1 | ||
Completeness [%] | 98.9 | 99.9 | 91.8 |
Redundancy | 5 | 5 | 4.3 |
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 |