4L8O
Crystal structure of a bile-acid 7-alpha dehydratase (CLOHYLEM_06634) from Clostridium hylemonae DSM 15053 at 2.20 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-19 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | H 3 2 |
Unit cell lengths | 52.956, 52.956, 428.627 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.575 - 2.200 |
R-factor | 0.1958 |
Rwork | 0.194 |
R-free | 0.22500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4l8p |
RMSD bond length | 0.013 |
RMSD bond angle | 1.319 |
Data reduction software | XDS |
Data scaling software | XSCALE (March 15, 2012) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.575 | 28.580 | 2.280 |
High resolution limit [Å] | 2.200 | 8.520 | 2.200 |
Rmerge | 0.086 | 0.018 | 0.479 |
Number of reflections | 12340 | 259 | 1092 |
<I/σ(I)> | 12.88 | 53.7 | 2.9 |
Completeness [%] | 98.5 | 97 | 94.1 |
Redundancy | 5.3 | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.01M cobalt chloride, 1.80M ammonium sulfate, 0.1M MES pH 6.5, Additive - 0.001 M 3-oxo-delta 4,6, Lithocholyl Coenzyme A, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K |