4BHN
Crystal Structures of Ask1-inhibitor Complexes
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-12-11 |
Detector | ADSC CCD |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 77.493, 77.493, 423.834 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.200 - 2.300 |
R-factor | 0.1972 |
Rwork | 0.196 |
R-free | 0.23520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2clq |
RMSD bond length | 0.010 |
RMSD bond angle | 1.190 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.100 | 0.410 |
Number of reflections | 33093 | |
<I/σ(I)> | 15.3 | 2.4 |
Completeness [%] | 94.7 | 96.5 |
Redundancy | 2.8 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 18% PEG3.4K, 0.2M NA ACETATE, 0.1M BIS-TRIS BUFFER PH6.5, 0.2% ISOPROPANOL |