5ZGQ
Crystal structure of NDM-1 at pH7.5 (Tris-HCl, (NH4)2SO4) in complex with hydrolyzed ampicillin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97922 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.200, 79.068, 134.162 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.500 |
R-factor | 0.1198 |
Rwork | 0.118 |
R-free | 0.15360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.009 |
RMSD bond angle | 1.326 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.550 |
High resolution limit [Å] | 1.500 | 3.230 | 1.500 |
Rmerge | 0.081 | 0.032 | 0.457 |
Number of reflections | 66725 | 7162 | 6318 |
<I/σ(I)> | 7.6 | ||
Completeness [%] | 98.6 | 100 | 95 |
Redundancy | 6.5 | 7.1 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1M Tris-HCl pH7.5, 25% PEG 4000, 0.7M (NH4)2SO4, 20mg/ml ampicillin |