5OZ8
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 19
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 | CCD |
Collection date | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.547, 72.621, 52.724 |
Unit cell angles | 90.00, 108.92, 90.00 |
Refinement procedure
Resolution | 43.087 - 1.560 |
R-factor | 0.1464 |
Rwork | 0.144 |
R-free | 0.18450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.189 |
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] | 43.087 | 1.650 | |
High resolution limit [Å] | 1.560 | 4.650 | 1.560 |
Rmerge | 0.061 | 0.019 | 0.492 |
Rmeas | 0.070 | 0.022 | 0.566 |
Total number of observations | 193435 | ||
Number of reflections | 46210 | 1795 | 7434 |
<I/σ(I)> | 18.48 | 58.53 | 2.81 |
Completeness [%] | 99.7 | 99.4 | 99.6 |
Redundancy | 4.185 | ||
CC(1/2) | 0.999 | 0.999 | 0.822 |
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 19 with the SMILES code CCC(=O)NC1=CC=CC=C1C(=O)NC |