5ZGT
Crystal structure of NDM-1 at pH7.5 (HEPES) with 2 molecules per asymmetric unit
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 | 2011-05-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97941 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.691, 73.475, 66.461 |
Unit cell angles | 90.00, 98.23, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.200 |
R-factor | 0.1153 |
Rwork | 0.114 |
R-free | 0.13290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.010 |
RMSD bond angle | 1.385 |
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 | 1.220 |
High resolution limit [Å] | 1.200 | 3.260 | 1.200 |
Rmerge | 0.060 | 0.030 | 0.444 |
Number of reflections | 119756 | 6090 | 5913 |
<I/σ(I)> | 10.9 | ||
Completeness [%] | 99.4 | 98.7 | 98.9 |
Redundancy | 7 | 7.4 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1M HEPES pH7.5, 25% PEG 3350 |