6D1I
Crystal structure of NDM-1 complexed with compound 12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-12-06 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.650, 59.940, 41.920 |
Unit cell angles | 90.00, 97.85, 90.00 |
Refinement procedure
Resolution | 29.970 - 1.100 |
R-factor | 0.1406 |
Rwork | 0.139 |
R-free | 0.16430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tzf |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.8.0) |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.970 | 29.970 | 1.160 |
High resolution limit [Å] | 1.100 | 3.480 | 1.100 |
Rmerge | 0.061 | 0.054 | 0.304 |
Rmeas | 0.072 | 0.053 | 0.063 |
Rpim | 0.037 | 0.027 | 0.032 |
Total number of observations | 289220 | ||
Number of reflections | 81483 | 2678 | 10991 |
<I/σ(I)> | 10.7 | ||
Completeness [%] | 98.6 | 99.8 | 91.6 |
Redundancy | 3.5 | 3.8 | 2.6 |
CC(1/2) | 0.995 | 0.987 | 0.870 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 50 mM Potassium phosphate monobasic, 10 mM Calcium chloride, 25% (w/v) PEG8000 |