4F72
Crystal structure of had family enzyme bt-2542 (target efi-501088) from Bacteroides thetaiotaomicron, asp12ala mutant, complex with magnesium and inorganic phosphate
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 | 2012-02-22 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.156, 78.634, 117.292 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.400 |
R-factor | 0.22456 |
Rwork | 0.222 |
R-free | 0.29630 |
Structure solution method | MR |
Starting model (for MR) | 4dcc |
RMSD bond length | 0.006 |
RMSD bond angle | 0.950 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 70.000 | 2.440 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 20508 | |
<I/σ(I)> | 8.7 | 1.7 |
Completeness [%] | 99.1 | 99.2 |
Redundancy | 6.9 | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 294 | 0.2M MAGNESIUM FORMATE, PH 5.9, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |