7U6H
HalD with ornithine and alpha-ketoglutarate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 194 |
Detector technology | PIXEL |
Collection date | 2019-11-03 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.11 |
Spacegroup name | P 1 |
Unit cell lengths | 72.050, 73.226, 73.176 |
Unit cell angles | 66.24, 75.80, 85.28 |
Refinement procedure
Resolution | 69.837 - 2.000 |
R-factor | 0.1787 |
Rwork | 0.177 |
R-free | 0.21260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6nie |
Data reduction software | XDS (Mar 15, 2019) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.840 | 69.840 | 2.040 |
High resolution limit [Å] | 2.000 | 10.770 | 2.000 |
Rmerge | 0.134 | 0.037 | 2.276 |
Rmeas | 0.144 | 0.040 | 2.472 |
Rpim | 0.054 | 0.014 | 0.956 |
Total number of observations | 620910 | 4481 | 28725 |
Number of reflections | 87446 | 578 | 4414 |
<I/σ(I)> | 8.8 | 31.1 | 1.1 |
Completeness [%] | 97.5 | 99.7 | 96.1 |
Redundancy | 7.1 | 7.8 | 6.5 |
CC(1/2) | 0.998 | 0.999 | 0.507 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 291 | Equal volumes of protein solution (PkHalD (6 mg/ml), ornithine (3 mM), alpha-ketoglutarate (3 mM, pH7)) and reservoir solution (MES buffer (100 mM, pH 6.2), 25% (w/v) PEG 550 MME were mixed |