5P65
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 266
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) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.251, 73.046, 52.778 |
Unit cell angles | 90.00, 109.50, 90.00 |
Refinement procedure
Resolution | 19.779 - 1.100 |
R-factor | 0.1294 |
Rwork | 0.129 |
R-free | 0.14150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.194 |
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] | 19.779 | 1.170 | |
High resolution limit [Å] | 1.100 | 3.260 | 1.100 |
Rmerge | 0.032 | 0.013 | 0.482 |
Rmeas | 0.037 | 0.016 | 0.568 |
Total number of observations | 459168 | ||
Number of reflections | 127054 | 5072 | 19588 |
<I/σ(I)> | 20.48 | 80.44 | 2.7 |
Completeness [%] | 97.0 | 98.2 | 93 |
Redundancy | 3.613 | ||
CC(1/2) | 1.000 | 1.000 | 0.838 |
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 266 with the SMILES code CN(C)C1=CC=C(C=N1)C(O)=O |