5DX6
Acetolactate Synthase from Klebsiella pneumoniae soaked with beta-fluoropyruvate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-04-18 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0332 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 84.800, 134.010, 110.772 |
| Unit cell angles | 90.00, 95.50, 90.00 |
Refinement procedure
| Resolution | 42.573 - 1.750 |
| R-factor | 0.1519 |
| Rwork | 0.151 |
| R-free | 0.18990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ozf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.815 |
| Data reduction software | MOSFLM (7.1.1) |
| Data scaling software | Aimless (0.2.7) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.570 | 42.570 | 1.780 |
| High resolution limit [Å] | 1.750 | 9.570 | 1.750 |
| Rmerge | 0.073 | 0.030 | 1.018 |
| Rmeas | 0.085 | 0.035 | 1.206 |
| Rpim | 0.045 | 0.019 | 0.640 |
| Total number of observations | 440021 | 2629 | 20509 |
| Number of reflections | 124203 | ||
| <I/σ(I)> | 9.2 | 27.9 | 1.4 |
| Completeness [%] | 99.9 | 96.7 | 99.5 |
| Redundancy | 3.5 | 3.5 | 3.4 |
| CC(1/2) | 0.998 | 0.998 | 0.290 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 100 mM Sodium HEPES 5-10% PEG 8000 3-12% Ethylene glycol |
