7NRG
Crystal structure of a shortened IpgC variant in complex with (1R)-2-amino-1-(4-fluorophenyl)ethanol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 57.878, 57.878, 159.100 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.810 - 1.570 |
R-factor | 0.183 |
Rwork | 0.182 |
R-free | 0.20470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6scb |
RMSD bond length | 0.008 |
RMSD bond angle | 0.859 |
Data reduction software | XDS (1.02) |
Data scaling software | XDS (1.02) |
Phasing software | PHASER (7.0.047) |
Refinement software | PHENIX (1.16) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.650 |
High resolution limit [Å] | 1.570 | 1.570 |
Number of reflections | 44125 | 6947 |
<I/σ(I)> | 20.8 | 2.4 |
Completeness [%] | 99.8 | |
Redundancy | 7.6 | |
CC(1/2) | 1.000 | 0.848 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 23% PEG 4000, 0.05 M TRIS (pH 7), 0.3 M magnesium chloride |