5P8P
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 358
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 | 2013-12-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.335, 73.119, 52.874 |
Unit cell angles | 90.00, 109.54, 90.00 |
Refinement procedure
Resolution | 36.560 - 1.219 |
R-factor | 0.1278 |
Rwork | 0.127 |
R-free | 0.14240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.205 |
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] | 42.724 | 1.290 | |
High resolution limit [Å] | 1.220 | 3.650 | 1.220 |
Rmerge | 0.038 | 0.019 | 0.371 |
Rmeas | 0.044 | 0.022 | 0.435 |
Total number of observations | 358524 | ||
Number of reflections | 96320 | 3689 | 15402 |
<I/σ(I)> | 18.42 | 63.85 | 3.25 |
Completeness [%] | 99.6 | 99.1 | 98.8 |
Redundancy | 3.722 | ||
CC(1/2) | 0.999 | 0.999 | 0.871 |
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 358 with the SMILES code O=C(NCC1=CC=CO1)C(=O)NC1=CC=NC=C1 |