6COG
AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,A209I with benzaldehyde
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 | 49.772, 87.002, 122.775 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.1522 |
| Rwork | 0.150 |
| R-free | 0.19380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 3DQZ |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.539 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.072 | 0.042 | 0.466 |
| Rmeas | 0.080 | 0.046 | 0.551 |
| Rpim | 0.034 | 0.019 | 0.287 |
| Total number of observations | 252922 | ||
| Number of reflections | 49649 | 2731 | 2211 |
| <I/σ(I)> | 8.8 | ||
| Completeness [%] | 98.7 | 99.7 | 88.5 |
| Redundancy | 5.1 | 5.7 | 3.1 |
| CC(1/2) | 0.998 | 0.788 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 292 | 0.1 M bis-tris, 18.5% PEG 3350 |
