Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-04 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 126.332, 175.709, 115.283 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 102.570 - 2.182 |
Rwork | 0.187 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hty |
RMSD bond length | 0.009 |
RMSD bond angle | 1.627 |
Data reduction software | autoPROC |
Data scaling software | autoPROC |
Phasing software | BUCCANEER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 102.570 | 2.220 |
High resolution limit [Å] | 2.180 | 2.180 |
Rmerge | 0.264 | 3.784 |
Rmeas | 0.274 | 3.926 |
Rpim | 0.074 | 1.044 |
Number of reflections | 60843 | 3330 |
<I/σ(I)> | 8.3 | |
Completeness [%] | 91.0 | 99.9 |
Redundancy | 13.5 | 13.9 |
CC(1/2) | 0.996 | 0.351 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | PS: 12 mg/mL in 20 mM MOPS 7.5, 50 mM NaCl 1.5:1 with WS containing 30% MPD, 6% PEG4000, with seeding from higher [PEG] crystals. |