5P31
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 154
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 | 45.212, 73.192, 52.543 |
Unit cell angles | 90.00, 109.21, 90.00 |
Refinement procedure
Resolution | 42.695 - 1.249 |
R-factor | 0.1383 |
Rwork | 0.137 |
R-free | 0.15590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.190 |
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] | 42.695 | 1.330 | |
High resolution limit [Å] | 1.250 | 3.740 | 1.250 |
Rmerge | 0.060 | 0.033 | 0.382 |
Rmeas | 0.069 | 0.038 | 0.449 |
Total number of observations | 330622 | ||
Number of reflections | 88482 | 3402 | 13761 |
<I/σ(I)> | 11.92 | 38.37 | 2.8 |
Completeness [%] | 99.0 | 99.1 | 95.4 |
Redundancy | 3.736 | ||
CC(1/2) | 0.998 | 0.998 | 0.842 |
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 154 with the SMILES code O=C(NC1=NC2=CC=CC=C2S1)[C@H]1CCS(=O)(=O)C1 |