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 |
