7EZQ
Complex structure of AtHPPD with inhibitor Y15832
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-05-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 76.567, 83.747, 61.636 |
Unit cell angles | 90.00, 100.25, 90.00 |
Refinement procedure
Resolution | 41.873 - 1.886 |
R-factor | 0.1862 |
Rwork | 0.185 |
R-free | 0.21180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6m6d |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.930 |
High resolution limit [Å] | 1.886 | 1.900 |
Rmerge | 0.068 | |
Number of reflections | 28620 | 1404 |
<I/σ(I)> | 14.91 | |
Completeness [%] | 94.5 | 94.7 |
Redundancy | 3.4 | |
CC(1/2) | 0.984 | 0.722 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 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 |