Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-08-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.911635 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.793, 43.134, 78.998 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.500 - 1.120 |
Rwork | 0.211 |
R-free | 0.24360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lrq |
RMSD bond length | 0.011 |
RMSD bond angle | 1.937 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.500 | 39.500 | 1.140 |
High resolution limit [Å] | 1.120 | 6.130 | 1.120 |
Rmerge | 0.103 | 0.033 | 6.039 |
Rmeas | 0.112 | 0.035 | 6.649 |
Rpim | 0.043 | 0.013 | 2.759 |
Number of reflections | 50545 | 381 | 2477 |
<I/σ(I)> | 11.2 | ||
Completeness [%] | 100.0 | ||
Redundancy | 13.1 | 11.1 | 11.2 |
CC(1/2) | 0.999 | 0.998 | 0.439 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution |