6UVE
Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-07-29 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 148.571, 148.571, 57.448 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.480 - 2.870 |
R-factor | 0.215 |
Rwork | 0.213 |
R-free | 0.25400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2yxj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.480 | 25.480 | 3.050 |
High resolution limit [Å] | 2.870 | 8.570 | 2.870 |
Rmerge | 0.294 | 0.049 | 1.746 |
Rmeas | 0.305 | 0.051 | 1.813 |
Total number of observations | 209623 | ||
Number of reflections | 14966 | 659 | 2177 |
<I/σ(I)> | 12.83 | 41.65 | 1.94 |
Completeness [%] | 98.6 | 99.8 | 91.1 |
Redundancy | 14.007 | 12.164 | 13.272 |
CC(1/2) | 0.996 | 0.998 | 0.627 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.9 M trisodium citrate, 0.1 M MES pH 6.0, 5% (v/v) PEG400 |