4JYH
Crystal structure of RARbeta LBD in complex with selective agonist BMS948 [4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid]
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-05 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.979754 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.300, 84.140, 108.860 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.070 - 2.600 |
R-factor | 0.2226 |
Rwork | 0.220 |
R-free | 0.26720 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.934 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.920 | 47.920 | 2.730 |
High resolution limit [Å] | 2.600 | 7.620 | 2.600 |
Number of reflections | 16886 | ||
<I/σ(I)> | 11.6 | 25.55 | 3.29 |
Completeness [%] | 98.8 | 96.3 | 98.5 |
Redundancy | 3.7 | 3.2 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.5 | 291 | 200 mM Tri Sodium Citrate pH 5.5, 25% PEG 4000, VAPOR DIFFUSION, temperature 291K |