3EMJ
2.2 A crystal structure of inorganic pyrophosphatase from rickettsia prowazekii (p21 form)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-04-25 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.977408 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 80.960, 107.350, 128.420 |
Unit cell angles | 90.00, 96.05, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.200 |
R-factor | 0.22934 |
Rwork | 0.227 |
R-free | 0.26659 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.020 |
RMSD bond angle | 1.826 |
Data scaling software | SCALA (3.2.25) |
Phasing software | MOLREP |
Refinement software | REFMAC (refmac_5.4.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 128.037 | 36.990 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.070 | 0.030 | 0.510 |
Number of reflections | 103788 | ||
<I/σ(I)> | 8.689 | 15.7 | 1.4 |
Completeness [%] | 93.6 | 98.4 | 88.5 |
Redundancy | 3.2 | 3.3 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 10.5 | 293 | 30% PEG 400, 100 mM CAPS, pH 10.5, VAPOR DIFFUSION, temperature 293K |