5K4M
Directed evolutionary changes in MBL super family - NDM-1 Round 10 crystal-3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-11-06 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 37.820, 138.160, 78.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.130 - 1.980 |
R-factor | 0.14483 |
Rwork | 0.142 |
R-free | 0.20775 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3spu |
RMSD bond length | 0.019 |
RMSD bond angle | 1.922 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.130 | 2.054 |
High resolution limit [Å] | 1.980 | 1.983 |
Rmerge | 0.029 | 0.083 |
Number of reflections | 14613 | |
<I/σ(I)> | 11.13 | 5.78 |
Completeness [%] | 99.7 | 99.37 |
Redundancy | 2 | 2 |
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.75 | 291 | 0.1 M MES pH 6.75, 1.3 M MgSO4 |