5WRE
Hepatitis B virus core protein Y132A mutant in complex with heteroaryldihydropyrimidine (HAP_R01)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9792 |
Spacegroup name | P 1 |
Unit cell lengths | 65.241, 66.930, 87.071 |
Unit cell angles | 68.28, 69.02, 83.62 |
Refinement procedure
Resolution | 33.204 - 1.946 |
R-factor | 0.2076 |
Rwork | 0.207 |
R-free | 0.23880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bmg |
RMSD bond length | 0.009 |
RMSD bond angle | 0.944 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.980 |
High resolution limit [Å] | 1.946 | 5.290 | 1.950 |
Rmerge | 0.100 | 0.048 | 0.762 |
Number of reflections | 90050 | ||
<I/σ(I)> | 8 | ||
Completeness [%] | 97.1 | 98.9 | 95.8 |
Redundancy | 4.1 | 4.2 | 3.8 |
CC(1/2) | 0.997 | 0.768 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 100 mM citrate, 21%(vol/vol) isopropanol, 1%(W/V) PEG 10000 |