5P5C
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 237
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 | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.332, 73.103, 52.797 |
Unit cell angles | 90.00, 109.39, 90.00 |
Refinement procedure
Resolution | 42.760 - 1.339 |
R-factor | 0.1366 |
Rwork | 0.136 |
R-free | 0.15560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.183 |
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] | 42.760 | 1.420 | |
High resolution limit [Å] | 1.340 | 4.000 | 1.340 |
Rmerge | 0.069 | 0.032 | 0.504 |
Rmeas | 0.081 | 0.038 | 0.591 |
Total number of observations | 271806 | ||
Number of reflections | 72644 | 2788 | 11592 |
<I/σ(I)> | 11.65 | 37.99 | 2.54 |
Completeness [%] | 99.5 | 99 | 98.8 |
Redundancy | 3.741 | ||
CC(1/2) | 0.998 | 0.998 | 0.731 |
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 237 with the SMILES code CC(C)(C)C1=CSC(NC(=O)CN2C=CC=CC2=O)=N1 |