6AFX
Proton pyrophosphatase - E225A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE TPS 05A |
Synchrotron site | NSRRC |
Beamline | TPS 05A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-03-08 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 217.197, 88.321, 158.843 |
Unit cell angles | 90.00, 125.14, 90.00 |
Refinement procedure
Resolution | 29.801 - 2.301 |
R-factor | 0.1656 |
Rwork | 0.165 |
R-free | 0.19890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4a01 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.065 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.071 | 0.029 | 0.707 |
Rmeas | 0.076 | 0.032 | 0.765 |
Rpim | 0.028 | 0.012 | 0.288 |
Number of reflections | 141563 | 11001 | 9952 |
<I/σ(I)> | 10.7 | ||
Completeness [%] | 99.0 | 99.1 | 92 |
Redundancy | 7.5 | 7.4 | 6.4 |
CC(1/2) | 0.999 | 0.885 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 100 mM MES (pH 6.5), 250 mM MgCl2, 23% (w/v) PEG2KMME and 10% glycerol |