4BIE
Crystal Structures of Ask1-inhibitor Complexes
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-07-15 |
Detector | ADSC CCD |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 77.950, 77.950, 418.430 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 67.880 - 2.360 |
R-factor | 0.2124 |
Rwork | 0.210 |
R-free | 0.25270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2clq |
RMSD bond length | 0.010 |
RMSD bond angle | 1.230 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 68.040 | 2.490 |
High resolution limit [Å] | 2.360 | 2.360 |
Rmerge | 0.070 | 0.450 |
Number of reflections | 30722 | |
<I/σ(I)> | 11.6 | 2.7 |
Completeness [%] | 94.7 | 94.6 |
Redundancy | 4.7 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 18% PEG3.4K, 0.2M NA ACETATE, 0.1M BIS-TRIS PH6.5, 0.2% ISOPROPANOL |