4WVJ
Crystal structure of the Type-I signal peptidase from Staphylococcus aureus (SpsB) in complex with an inhibitor peptide (pep3).
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-04-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.110, 80.101, 119.648 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.750 - 1.950 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.22860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wvg |
RMSD bond length | 0.007 |
RMSD bond angle | 1.166 |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.750 | 19.750 | 2.000 |
High resolution limit [Å] | 1.950 | 8.940 | 1.950 |
Rmerge | 0.237 | 0.047 | 1.952 |
Rpim | 0.071 | 0.015 | 0.583 |
Total number of observations | 551863 | 5053 | 39046 |
Number of reflections | 45665 | ||
<I/σ(I)> | 10.3 | 36.7 | 1.5 |
Completeness [%] | 99.9 | 91.4 | 100 |
Redundancy | 12.1 | 10.1 | 12.2 |
CC(1/2) | 0.996 | 0.999 | 0.482 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 290 | 12 % PEG 8000, 20 % ethylene glycol, 100 mM sodium acetate pH 5.3 - 5.5 |