5P5K
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 245
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 | 45.306, 73.087, 52.677 |
Unit cell angles | 90.00, 109.29, 90.00 |
Refinement procedure
Resolution | 42.762 - 1.259 |
R-factor | 0.1542 |
Rwork | 0.153 |
R-free | 0.17850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.204 |
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] | 42.762 | 1.340 | |
High resolution limit [Å] | 1.260 | 3.760 | 1.260 |
Rmerge | 0.039 | 0.015 | 0.273 |
Rmeas | 0.048 | 0.018 | 0.343 |
Total number of observations | 193918 | ||
Number of reflections | 78799 | 2655 | 13048 |
<I/σ(I)> | 14.5 | 60.2 | 2.93 |
Completeness [%] | 89.9 | 79.3 | 92.5 |
Redundancy | 2.46 | ||
CC(1/2) | 0.999 | 0.999 | 0.852 |
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 245 with the SMILES code COC(=O)CNC(=O)C1=CC=C(C)C(F)=C1 |