8OZV
Imine Reductase from Ajellomyces dermatitidis in complex with 2,2-difluoroacetophenone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2017-12-09 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.97950 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 74.000, 74.000, 112.077 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.220 - 1.520 |
R-factor | 0.13233 |
Rwork | 0.132 |
R-free | 0.14714 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.974 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.220 | 1.550 |
High resolution limit [Å] | 1.520 | 1.520 |
Rmerge | 0.030 | 0.080 |
Rpim | 0.014 | 0.030 |
Number of reflections | 55313 | 2742 |
<I/σ(I)> | 52.1 | 24 |
Completeness [%] | 100.0 | |
Redundancy | 12 | |
CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.6 | 298 | 100 mM PO4 buffer pH 8.6; 0.2 M MgCl2; 20% (w/v) PEG 3350; 2M NADP+; 10 mM ligand |