5UR4
1.5 A Crystal structure of PYR1 bound to Pyrabactin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.91998 |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 98.427, 98.427, 71.467 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.371 - 1.520 |
| R-factor | 0.1668 |
| Rwork | 0.166 |
| R-free | 0.18690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PYR1 P88S (PDB ID 3NJO) |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.807 |
| Data reduction software | HKL-2000 (708c) |
| Data scaling software | HKL-2000 (708c) |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.550 |
| High resolution limit [Å] | 1.520 | 4.130 | 1.520 |
| Rmerge | 0.061 | 0.033 | 0.584 |
| Number of reflections | 31769 | 1768 | 1549 |
| <I/σ(I)> | 55.8 | 76.4 | 5 |
| Completeness [%] | 99.4 | 98.9 | 99.2 |
| Redundancy | 22.9 | 21.4 | 16.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 302 | 17% PEG 2K-MME, 0.32 M tetramethyl ammonium chloride, and 0.1 M Bis-tris propane |
