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 | 2019-09-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.911628 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.746, 43.221, 78.538 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.270 - 1.280 |
Rwork | 0.215 |
R-free | 0.25210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lrq |
RMSD bond length | 0.009 |
RMSD bond angle | 1.774 |
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] | 39.270 | 39.270 | 1.300 |
High resolution limit [Å] | 1.280 | 7.010 | 1.280 |
Rmerge | 0.120 | 0.030 | 7.399 |
Rmeas | 0.130 | 0.033 | 8.011 |
Rpim | 0.049 | 0.012 | 3.048 |
Number of reflections | 33928 | 266 | 1668 |
<I/σ(I)> | 9.4 | ||
Completeness [%] | 100.0 | ||
Redundancy | 13.2 | 10.3 | 13.1 |
CC(1/2) | 0.999 | 0.999 | 0.372 |
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 |