5ZJC
Crystal structure of NDM-1 in complex with D-captopril derivative CY41
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 | 2013-09-22 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97930 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.610, 59.980, 42.067 |
Unit cell angles | 90.00, 97.88, 90.00 |
Refinement procedure
Resolution | 41.670 - 0.960 |
R-factor | 0.1289 |
Rwork | 0.128 |
R-free | 0.14550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.008 |
RMSD bond angle | 1.376 |
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 | 0.990 |
High resolution limit [Å] | 0.960 | 2.070 | 0.960 |
Rmerge | 0.064 | 0.062 | 0.334 |
Total number of observations | 747117 | ||
Number of reflections | 119689 | 12635 | 8316 |
<I/σ(I)> | 22.1 | ||
Completeness [%] | 96.1 | 99.9 | 66.9 |
Redundancy | 6.2 | 9.3 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.1M Bis-Tris pH5.5, 15% PEG 3350, 20mM L-proline |