5P8H
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 350
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.286, 73.171, 52.655 |
Unit cell angles | 90.00, 109.25, 90.00 |
Refinement procedure
Resolution | 42.753 - 1.240 |
R-factor | 0.1229 |
Rwork | 0.122 |
R-free | 0.13640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.213 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.753 | 1.310 | |
High resolution limit [Å] | 1.240 | 3.710 | 1.240 |
Rmerge | 0.033 | 0.015 | 0.311 |
Rmeas | 0.038 | 0.018 | 0.370 |
Total number of observations | 330969 | ||
Number of reflections | 90701 | 3501 | 13860 |
<I/σ(I)> | 20.52 | 71.39 | 3.35 |
Completeness [%] | 98.8 | 99.3 | 93.9 |
Redundancy | 3.649 | ||
CC(1/2) | 1.000 | 1.000 | 0.884 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 350 with the SMILES code CCC(=O)NC1=NC(=NS1)C1=CC=CS1 |