5OZ6
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 17
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 | 45.354, 72.720, 52.494 |
Unit cell angles | 90.00, 108.99, 90.00 |
Refinement procedure
Resolution | 42.886 - 1.546 |
R-factor | 0.1415 |
Rwork | 0.139 |
R-free | 0.18020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.175 |
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] | 42.886 | 1.640 | |
High resolution limit [Å] | 1.550 | 4.610 | 1.550 |
Rmerge | 0.063 | 0.021 | 0.508 |
Rmeas | 0.073 | 0.024 | 0.584 |
Total number of observations | 195815 | ||
Number of reflections | 46729 | 1829 | 7195 |
<I/σ(I)> | 17.08 | 52.03 | 2.81 |
Completeness [%] | 98.9 | 99.5 | 94.5 |
Redundancy | 4.19 | ||
CC(1/2) | 0.999 | 0.999 | 0.818 |
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 17 with the SMILES code CC1=CC(=NC=N1)N1CCCCCC1 |