6UVC
Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-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 | 2010-10-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.437, 71.496, 111.324 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.550 - 1.900 |
R-factor | 0.184 |
Rwork | 0.183 |
R-free | 0.20700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2yxj |
RMSD bond length | 0.010 |
RMSD bond angle | 0.890 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.060 | 0.029 | 0.850 |
Total number of observations | 223691 | ||
Number of reflections | 39075 | 4231 | 3450 |
<I/σ(I)> | 17.5 | ||
Completeness [%] | 97.4 | 99.2 | 88 |
Redundancy | 5.7 | 6.1 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.3 M ammonium sulphate, 0.1 M HEPES pH 6.5 |