2NSH
E. coli PurE H45Q mutant complexed with nitro-AIR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-03-10 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 111.688, 111.688, 49.412 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.500 - 1.800 |
| R-factor | 0.178 |
| Rwork | 0.174 |
| R-free | 0.21095 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.467 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.500 | 1.910 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 12061 | |
| Completeness [%] | 91.2 | 77.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 25% PEG400, 0.2M magnesium chloride, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
