6COF
AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,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 | 49.844, 87.090, 123.119 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.520 |
R-factor | 0.1596 |
Rwork | 0.158 |
R-free | 0.19080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 3DQZ |
RMSD bond length | 0.034 |
RMSD bond angle | 2.849 |
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 | 1.550 |
High resolution limit [Å] | 1.520 | 4.130 | 1.520 |
Rmerge | 0.069 | 0.043 | 0.837 |
Rmeas | 0.076 | 0.048 | 0.928 |
Rpim | 0.032 | 0.020 | 0.393 |
Number of reflections | 82355 | 4356 | 4011 |
<I/σ(I)> | 6.4 | ||
Completeness [%] | 99.0 | 97.4 | 99 |
Redundancy | 5.3 | 5.3 | 5.2 |
CC(1/2) | 0.998 | 0.704 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 292 | 0.1 M bis-tris, 17% PEG 3350 |