6COI
AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,A209I with CYANIDE, benzaldehyde, MANDELIC ACID NITRILE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-09-08 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.917, 86.943, 122.982 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.024 |
R-factor | 0.193 |
Rwork | 0.190 |
R-free | 0.25770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 3DQZ |
RMSD bond length | 0.023 |
RMSD bond angle | 2.195 |
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 | 2.070 |
High resolution limit [Å] | 2.024 | 5.510 | 2.030 |
Rmerge | 0.084 | 0.045 | 0.657 |
Rmeas | 0.095 | 0.049 | 0.755 |
Rpim | 0.043 | 0.019 | 0.363 |
Number of reflections | 35084 | 1946 | 1752 |
<I/σ(I)> | 7.5 | ||
Completeness [%] | 98.4 | 99.1 | 100 |
Redundancy | 4.4 | 6.5 | 4.1 |
CC(1/2) | 0.999 | 0.690 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 292 | 0.1 M bis-tris, 18% PEG 3350 |