6UVG
Crystal structure of BCL-XL bound to compound 13: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)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 | 2015-08-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 92.593, 103.696, 111.124 |
Unit cell angles | 90.00, 111.20, 90.00 |
Refinement procedure
Resolution | 30.220 - 2.100 |
R-factor | 0.206 |
Rwork | 0.205 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2yxj |
RMSD bond length | 0.010 |
RMSD bond angle | 0.930 |
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] | 30.220 | 30.220 | 2.230 |
High resolution limit [Å] | 2.100 | 6.280 | 2.100 |
Rmerge | 0.075 | 0.021 | 1.615 |
Rmeas | 0.088 | 0.025 | 1.879 |
Total number of observations | 427930 | ||
Number of reflections | 112996 | 4255 | 17895 |
<I/σ(I)> | 11.52 | 42.91 | 0.94 |
Completeness [%] | 98.6 | 96.4 | 97 |
Redundancy | 3.787 | 3.689 | 3.75 |
CC(1/2) | 0.999 | 0.999 | 0.331 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.7 M ammonium sulfate, 0.1 M MES pH 6.0 |