7D5R
Structure of the Ca2+-bound C646A mutant of peptidylarginine deiminase type III (PAD3)
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] | 100 |
Detector technology | CCD |
Collection date | 2015-12-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | H 3 |
Unit cell lengths | 114.536, 114.536, 326.766 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 34.074 - 3.148 |
R-factor | 0.2348 |
Rwork | 0.233 |
R-free | 0.28130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7d4y |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.200 |
High resolution limit [Å] | 3.148 | 8.540 | 3.150 |
Rmerge | 0.078 | 0.035 | 0.463 |
Rmeas | 0.087 | 0.039 | 0.520 |
Rpim | 0.039 | 0.018 | 0.235 |
Number of reflections | 27561 | 1362 | 1389 |
<I/σ(I)> | 8.9 | ||
Completeness [%] | 99.4 | 98.3 | 99.1 |
Redundancy | 4.8 | 4.8 | 4.9 |
CC(1/2) | 0.998 | 0.940 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 293 | Tris-HCl, pH 7.5 PEG 200 |