5ZGE
Crystal structure of NDM-1 at pH5.5 (Bis-Tris) in complex with hydrolyzed ampicillin
Replaces: 3Q6XExperimental 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 | 2011-04-07 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.82653 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.204, 79.071, 133.974 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.000 |
R-factor | 0.1285 |
Rwork | 0.128 |
R-free | 0.14510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.011 |
RMSD bond angle | 1.465 |
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 | 1.040 |
High resolution limit [Å] | 1.000 | 2.150 | 1.000 |
Rmerge | 0.069 | 0.058 | 0.598 |
Number of reflections | 223485 | 23231 | 22236 |
<I/σ(I)> | 9.2 | ||
Completeness [%] | 99.2 | 99.3 | 99.8 |
Redundancy | 3.8 | 7.8 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.1M Bis-Tris pH5.5, 0.2M Li2SO4, 25% PEG 3350, 20 mg/ml ampicillin |