5OZ9
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 20
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 | 45.492, 72.575, 52.601 |
Unit cell angles | 90.00, 108.66, 90.00 |
Refinement procedure
Resolution | 37.059 - 1.609 |
R-factor | 0.1435 |
Rwork | 0.141 |
R-free | 0.18940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.191 |
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] | 43.102 | 1.710 | |
High resolution limit [Å] | 1.610 | 4.800 | 1.610 |
Rmerge | 0.072 | 0.030 | 0.496 |
Rmeas | 0.083 | 0.035 | 0.568 |
Total number of observations | 175123 | ||
Number of reflections | 41882 | 1613 | 6647 |
<I/σ(I)> | 14.82 | 38.73 | 2.82 |
Completeness [%] | 99.4 | 98.4 | 98.2 |
Redundancy | 4.181 | ||
CC(1/2) | 0.998 | 0.998 | 0.820 |
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 20 with the SMILES code CC(C)N1CCC(CC1)NC(=O)CCC1CCCC1 |