3EJ2
Crystal structure of inorganic pyrophosphatase from burkholderia pseudomallei with bound 5-amino-1-(4-chlorophenyl)-1h-pyrazole-4-carbonitrile, H32 crystal form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-08-31 |
Wavelength(s) | 0.99987 |
Spacegroup name | H 3 2 |
Unit cell lengths | 68.496, 68.496, 193.565 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.120 |
R-factor | 0.205 |
Rwork | 0.203 |
R-free | 0.24900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.784 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.4.0067) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.082 | 0.572 |
Number of reflections | 10287 | |
<I/σ(I)> | 9.3 | |
Completeness [%] | 97.8 | 78.3 |
Redundancy | 7.4 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.4 | 289 | 100 MM IMIDAZOLE, PH 5.4, 20% PEG 3500, 100 MM SODIUM THIOCYANATE, 12.5 MM 5-AMINO-1-(4- CHLOROPHENYL)-1H-PYRAZOLE-4-CARBONITRILE, , pH 5.40, VAPOR DIFFUSION, SITTING DROP, temperature 289K |