3QUB
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, glu47ala mutant complexed with sulfate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 90 |
Detector technology | CCD |
Collection date | 2009-09-24 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 85.382, 85.382, 78.915 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 1.900 |
R-factor | 0.19918 |
Rwork | 0.198 |
R-free | 0.24274 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qu2 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.253 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.3.0034) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.770 | |
Number of reflections | 27369 | |
<I/σ(I)> | 4.6 | 1 |
Completeness [%] | 99.1 | 99.6 |
Redundancy | 4.4 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 294 | 0.1M TRIS-HCL, PH 8.5, 30% PEG4000, 200MM LITHIUM SULFATE, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |