5P6R
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 288
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 | 2013-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.365, 73.104, 52.876 |
Unit cell angles | 90.00, 109.58, 90.00 |
Refinement procedure
Resolution | 42.743 - 1.269 |
R-factor | 0.1358 |
Rwork | 0.135 |
R-free | 0.16100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.171 |
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] | 42.743 | 1.350 | |
High resolution limit [Å] | 1.270 | 3.790 | 1.270 |
Rmerge | 0.048 | 0.019 | 0.634 |
Rmeas | 0.056 | 0.022 | 0.745 |
Total number of observations | 316989 | ||
Number of reflections | 85523 | 3269 | 13640 |
<I/σ(I)> | 16.75 | 61.13 | 1.98 |
Completeness [%] | 99.5 | 99.4 | 98.6 |
Redundancy | 3.706 | ||
CC(1/2) | 0.999 | 0.999 | 0.715 |
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 288 with the SMILES code OS(=O)(=O)C1=CC=C(Br)C=C1 |