4X00
X-ray crystal structure of a putative aryl esterase from Burkholderia cenocepacia
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-11-13 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.97740 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 65.720, 80.370, 99.400 |
Unit cell angles | 90.00, 93.07, 90.00 |
Refinement procedure
Resolution | 46.025 - 1.380 |
R-factor | 0.1381 |
Rwork | 0.137 |
R-free | 0.16620 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.291 |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.420 | |
High resolution limit [Å] | 1.380 | 6.170 | 1.380 |
Rmerge | 0.055 | 0.023 | 0.576 |
Rmeas | 0.065 | 0.027 | 0.675 |
Total number of observations | 795627 | ||
Number of reflections | 211257 | 2408 | 15535 |
<I/σ(I)> | 14.95 | 46.01 | 2.27 |
Completeness [%] | 99.8 | 97.7 | 99.8 |
Redundancy | 3.76 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | MCSG1 H1: 0.2 M potassium fluoride, 20% PEG3350, BuceA.00095.a.B1.PW37307 at 26.4 mg/ml |