8WQM
Complex structure of AtHPPD with Atovaquone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-10-04 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9791 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 76.921, 84.292, 62.332 |
Unit cell angles | 90.00, 100.01, 90.00 |
Refinement procedure
Resolution | 28.547 - 1.796 |
R-factor | 0.1915 |
Rwork | 0.190 |
R-free | 0.21940 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.900 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.547 | 1.900 |
High resolution limit [Å] | 1.796 | 1.800 |
Number of reflections | 36380 | 24949 |
<I/σ(I)> | 11.36 | |
Completeness [%] | 99.5 | |
Redundancy | 2.21 | |
CC(1/2) | 0.997 | 0.573 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 292 | 0.1M Tris/Bicine pH 8.5, 15% (v/v) MPD, 15% (w/v) PEG 1000, 15% (w/v) PEG 3350, 0.03M NaBr, 0.03M NaF, 0.03M NaI |