6COE
AtHNL enantioselectivity mutant At-A9-H7 Apo Y13C,Y121L,P126F,L128W,C131T,F179L,A209I with benzaldehyde, MANDELIC ACID NITRILE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-26 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.024, 87.231, 123.283 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.844 |
R-factor | 0.1563 |
Rwork | 0.154 |
R-free | 0.19880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 3DQZ |
RMSD bond length | 0.026 |
RMSD bond angle | 2.259 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
High resolution limit [Å] | 1.844 | 5.020 | 1.844 |
Rmerge | 0.072 | 0.047 | 0.422 |
Rmeas | 0.083 | 0.054 | 0.509 |
Rpim | 0.042 | 0.025 | 0.278 |
Number of reflections | 45246 | 2506 | 2103 |
<I/σ(I)> | 7.8 | ||
Completeness [%] | 95.7 | 97.3 | 91.6 |
Redundancy | 3.5 | 3.8 | 2.8 |
CC(1/2) | 0.993 | 0.778 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 292 | 0.1 M bis-tris, 16% PEG 3350 |