5P49
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 198
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 | 45.262, 73.134, 52.860 |
Unit cell angles | 90.00, 109.51, 90.00 |
Refinement procedure
Resolution | 42.663 - 1.259 |
R-factor | 0.1373 |
Rwork | 0.136 |
R-free | 0.15770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.196 |
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] | 42.663 | 1.330 | |
High resolution limit [Å] | 1.260 | 3.760 | 1.260 |
Rmerge | 0.061 | 0.036 | 0.481 |
Rmeas | 0.071 | 0.042 | 0.565 |
Total number of observations | 320054 | ||
Number of reflections | 87101 | 3326 | 13762 |
<I/σ(I)> | 11.78 | 33.92 | 2.53 |
Completeness [%] | 99.2 | 99 | 97.4 |
Redundancy | 3.674 | ||
CC(1/2) | 0.998 | 0.997 | 0.760 |
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 198 with the SMILES code CSC1=NC(=O)NN=C1C |