6COB
AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,F179L,A209I
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-10-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97741 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.982, 87.110, 123.356 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.820 |
| R-factor | 0.1533 |
| Rwork | 0.152 |
| R-free | 0.18670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 3DQZ |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.443 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.6.1) |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.850 |
| High resolution limit [Å] | 1.820 | 4.940 | 1.820 |
| Rmerge | 0.113 | 0.048 | 0.985 |
| Rmeas | 0.117 | 0.052 | |
| Rpim | 0.042 | 0.018 | 0.374 |
| Total number of observations | 387194 | ||
| Number of reflections | 48970 | 2665 | 2425 |
| <I/σ(I)> | 5.7 | ||
| Completeness [%] | 99.9 | 99.7 | 99.8 |
| Redundancy | 7.9 | 7.7 | 7.7 |
| CC(1/2) | 0.998 | 0.734 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 292 | 0.1 M bis-tris, 17% PEG 3350 |
