5P6W
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 293
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) | 0.918409 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.183, 72.754, 104.170 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.383 - 1.608 |
R-factor | 0.1515 |
Rwork | 0.149 |
R-free | 0.19410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.123 |
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] | 45.183 | 1.710 | |
High resolution limit [Å] | 1.610 | 4.800 | 1.610 |
Rmerge | 0.084 | 0.050 | 0.351 |
Rmeas | 0.091 | 0.055 | 0.380 |
Total number of observations | 313060 | ||
Number of reflections | 45344 | 1873 | 7168 |
<I/σ(I)> | 15.26 | 30.06 | 5.06 |
Completeness [%] | 99.8 | 99.8 | 99.2 |
Redundancy | 6.904 | ||
CC(1/2) | 0.998 | 0.997 | 0.930 |
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 293 with the SMILES code CN(C)CCO[C@H]1COCC2=CC=CC=C12 |