5M4D
Alpha-amino epsilon-caprolactam racemase K241A mutant in complex with D-ACL (external aldimine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2016-01-21 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97949 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.100, 77.490, 58.520 |
Unit cell angles | 90.00, 113.66, 90.00 |
Refinement procedure
Resolution | 55.270 - 1.930 |
R-factor | 0.19597 |
Rwork | 0.193 |
R-free | 0.25066 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zuk |
RMSD bond length | 0.016 |
RMSD bond angle | 2.014 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.270 | 1.910 |
High resolution limit [Å] | 1.860 | 1.860 |
Rmerge | 0.220 | 0.880 |
Number of reflections | 29415 | |
<I/σ(I)> | 1.3 | |
Completeness [%] | 99.3 | |
Redundancy | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 290 | 0.2 M MgCl2, 25 % PEG 3350, 0.1 mM HEPES (pH 7.0). |