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 |
