6W8H
H-PGDS complexed with inhibitor 1Y
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-04-12 |
Detector | MARRESEARCH |
Wavelength(s) | 0.9 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.331, 67.197, 69.740 |
Unit cell angles | 90.00, 96.88, 90.00 |
Refinement procedure
Resolution | 47.980 - 1.970 |
R-factor | 0.1998 |
Rwork | 0.198 |
R-free | 0.23880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6n4e |
RMSD bond length | 0.009 |
RMSD bond angle | 1.408 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 1.990 |
High resolution limit [Å] | 1.960 | 1.960 |
Rmerge | 0.054 | |
Rmeas | 0.062 | |
Rpim | 0.030 | 0.648 |
Number of reflections | 29980 | 1144 |
<I/σ(I)> | 23.66 | |
Completeness [%] | 95.2 | 73 |
Redundancy | 3.9 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 295 | 50mM Tris(hydroxymethyl)aminomethane hydrochloride pH 7.5, 50 mM sodium chloride, 1mM DTT, 15 mM glutathione, 1 mM MgCl2 |