3URN
Crystal Structure of PTE mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T with cyclohexyl methylphosphonate inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-01-29 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9794 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 85.498, 86.103, 88.741 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.814 - 1.950 |
Rwork | 0.220 |
R-free | 0.24670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ura |
RMSD bond length | 0.013 |
RMSD bond angle | 1.629 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 61284 | |
<I/σ(I)> | 19.1 | 6.1 |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 10.6 | 10.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 2 uL 10.1 mg/mL protein + 2 uL seeding solution (24% PEG5000 MME, 1.0 mM cobalt chloride, 100 mM cyclohexyl methylphosphonate, 0.1 M imidazole, pH 7.0) over 500 uL precipitating agent (24% PEG5000 MME), VAPOR DIFFUSION, HANGING DROP, temperature 295K |