3OF3
Crystal structure of PNP with an inhibitor DADME_immH from Vibrio cholerae
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-09-24 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0750 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 101.375, 160.974, 188.685 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.030 - 1.830 |
R-factor | 0.15529 |
Rwork | 0.154 |
R-free | 0.18765 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1vhj |
RMSD bond length | 0.014 |
RMSD bond angle | 1.454 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP (10.2.23) |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.030 | 1.900 |
High resolution limit [Å] | 1.830 | 1.830 |
Rmerge | 0.125 | 0.672 |
Number of reflections | 270346 | |
<I/σ(I)> | 15.1 | 2.1 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.9 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 0.2M sodium acetate, 0.1M tri-sodium citrate PH 5.6, 30% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 293K |