4DFD
Crystal structure of had family enzyme bt-2542 (target efi-501088) from bacteroides thetaiotaomicron, magnesium complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-12-17 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.731, 77.937, 116.166 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.000 |
R-factor | 0.18193 |
Rwork | 0.180 |
R-free | 0.22781 |
Structure solution method | MR |
Starting model (for MR) | 4dcc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.289 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 70.000 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.970 | |
Number of reflections | 39097 | |
<I/σ(I)> | 7.1 | 1.3 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 7.9 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 0.1M CHES, PH 8.5, 30% PEG3K, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |