7F6X
Structural and mechanistic studies of a novel non-heme iron epimerase/lyase and its utilization in chemoselective synthesis.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-06-23 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 66.909, 66.909, 117.036 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.140 - 2.160 |
R-factor | 0.1737 |
Rwork | 0.172 |
R-free | 0.21380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6j4c |
RMSD bond length | 0.009 |
RMSD bond angle | 1.788 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX (v1.11.1) |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.240 |
High resolution limit [Å] | 2.160 | 4.650 | 2.160 |
Rmerge | 0.057 | 0.020 | 0.657 |
Rmeas | 0.061 | 0.022 | 0.698 |
Rpim | 0.021 | 0.008 | 0.235 |
Number of reflections | 16817 | 1801 | 1641 |
<I/σ(I)> | 37.1 | ||
Completeness [%] | 99.9 | 98.9 | 100 |
Redundancy | 8.7 | 7.9 | 8.6 |
CC(1/2) | 0.999 | 0.887 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.2 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic, pH 7.8 |