5ZGY
Crystal structure of NDM-1 at pH7.5 (Bis-Tris) with 1 molecule 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 | 2012-03-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97930 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.430, 59.937, 41.671 |
Unit cell angles | 90.00, 98.38, 90.00 |
Refinement procedure
Resolution | 41.230 - 0.950 |
R-factor | 0.1324 |
Rwork | 0.132 |
R-free | 0.14040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.007 |
RMSD bond angle | 1.219 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 0.980 |
High resolution limit [Å] | 0.950 | 2.051 | 0.950 |
Rmerge | 0.102 | 0.086 | 0.297 |
Total number of observations | 800298 | ||
Number of reflections | 126111 | 12590 | 12012 |
<I/σ(I)> | 11.1 | ||
Completeness [%] | 99.3 | 97.6 | 95 |
Redundancy | 6.3 | 5.2 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1M Bis-Tris pH7.5, 25% PEG 3350 |