3R9K
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, glu47asp mutant complexed with sulfate, a closed cap conformation
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 | 2011-03-18 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 84.604, 84.604, 79.237 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 1.800 |
R-factor | 0.19114 |
Rwork | 0.190 |
R-free | 0.22742 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qu2 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.225 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.800 | |
Number of reflections | 30588 | |
<I/σ(I)> | 8.5 | 1.2 |
Completeness [%] | 99.7 | 100 |
Redundancy | 9.4 | 9.2 |
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 |