6COC
AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,F179L,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 | 49.560, 86.720, 122.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.930 |
| R-factor | 0.1409 |
| Rwork | 0.138 |
| R-free | 0.19010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 3DQZ |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.360 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.960 |
| High resolution limit [Å] | 1.930 | 5.240 | 1.930 |
| Rmerge | 0.089 | 0.031 | 0.842 |
| Rmeas | 0.097 | 0.034 | 0.922 |
| Rpim | 0.039 | 0.013 | 0.372 |
| Total number of observations | 249117 | ||
| Number of reflections | 40386 | 2220 | 2002 |
| <I/σ(I)> | 6.9 | ||
| Completeness [%] | 99.9 | 99.8 | 100 |
| Redundancy | 6.2 | 6.3 | 6 |
| CC(1/2) | 0.999 | 0.740 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 292 | 0.1 M bis-tris, 17% PEG 3350 |
