7V0I
Crystal structure of a CelR catalytic domain active site mutant with bound cellohexaose substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-09-19 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97856 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 93.302, 162.419, 210.522 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.870 - 1.900 |
R-factor | 0.1865 |
Rwork | 0.185 |
R-free | 0.23240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7unp |
Data reduction software | XDS (Feb 5, 2021 BUILT=20210322) |
Data scaling software | XSCALE (Feb 5, 2021 BUILT=20210322) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.870 | 39.870 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.077 | 0.022 | 1.348 |
Rmeas | 0.082 | 0.024 | 1.446 |
Total number of observations | 937581 | ||
Number of reflections | 125496 | 1514 | 9211 |
<I/σ(I)> | 16.86 | 52.98 | 1.4 |
Completeness [%] | 100.0 | 97.7 | 99.9 |
Redundancy | 7.471 | 6.44 | 7.507 |
CC(1/2) | 0.999 | 0.999 | 0.595 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | JCSGD2B, 0.2M magnesium chloride, 0.1M HEPES buffer, pH 7.5, 30% PEG 400 |