7D56
Structure of the peptidylarginine deiminase type III (PAD3) in complex with Cl-amidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-1A |
Synchrotron site | Photon Factory |
Beamline | BL-1A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-06-08 |
Detector | DECTRIS EIGER2 X 4M |
Wavelength(s) | 1.1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 199.577, 115.343, 127.844 |
Unit cell angles | 90.00, 121.38, 90.00 |
Refinement procedure
Resolution | 49.363 - 3.175 |
R-factor | 0.245 |
Rwork | 0.242 |
R-free | 0.29690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7d4y |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.363 | 49.363 | 3.370 |
High resolution limit [Å] | 3.170 | 9.370 | 3.170 |
Rmerge | 0.058 | 0.022 | 0.392 |
Rmeas | 0.069 | 0.026 | 0.461 |
Total number of observations | 147011 | ||
Number of reflections | 41732 | 1673 | 6574 |
<I/σ(I)> | 16.66 | 48.69 | 3.21 |
Completeness [%] | 99.1 | 97.4 | 97.4 |
Redundancy | 3.523 | 3.394 | 3.574 |
CC(1/2) | 0.998 | 0.999 | 0.924 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 293 | HEPES, pH 7.5, PEG 200 |