4R1M
Crystal structure of a Putative Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.48 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-11-23 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 127.060, 211.870, 72.250 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.889 - 2.480 |
R-factor | 0.1761 |
Rwork | 0.175 |
R-free | 0.20010 |
Structure solution method | SAD |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
Data reduction software | XDS |
Data scaling software | XSCALE (July 4, 2012 BUILT=20130617) |
Phasing software | SHARP |
Refinement software | BUSTER-TNT (2.10.0) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.889 | 2.570 | |
High resolution limit [Å] | 2.480 | 5.310 | 2.480 |
Rmerge | 0.077 | 0.048 | 0.724 |
Number of reflections | 69731 | 7380 | 6980 |
<I/σ(I)> | 12.33 | 27.1 | 2.2 |
Completeness [%] | 99.5 | 97.9 | 99.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 16.0% polyethylene glycol 3000, 0.25M sodium chloride, 0.1M HEPES pH 7.9, 5mM Phenylacetate, 5mM MgCl2, 3mM Coenzyme A, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K |