8K9P
Neutron X-ray joint structure of pseudoazurin from Alcaligenes faecalis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-5A |
Synchrotron site | Photon Factory |
Beamline | BL-5A |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2022-07-19 |
Detector | LADI III |
Wavelength(s) | 1.0000 |
Spacegroup name | P 65 |
Unit cell lengths | 50.168, 50.168, 98.292 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.700 - 1.900 |
Rwork | 0.213 |
R-free | 0.27700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.213 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.150 | 1.970 | 1.320 |
High resolution limit [Å] | 1.300 | 1.900 | 1.300 |
Rmerge | 0.071 | 0.396 | 0.895 |
Rpim | 0.023 | 0.355 | 0.310 |
Number of reflections | 34425 | 914 | 1707 |
<I/σ(I)> | 16.9 | 2.09 | 2.4 |
Completeness [%] | 100.0 | 83.7 | 99.4 |
Redundancy | 10.1 | 1.8 | 9.1 |
CC(1/2) | 0.998 | 0.602 | 0.808 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 2.8 M deuterated ammonium sulfate | |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 2.8 M deuterated ammonium sulfate |