5P6V
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 292
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 1 21 1 |
Unit cell lengths | 45.416, 72.709, 53.069 |
Unit cell angles | 90.00, 109.45, 90.00 |
Refinement procedure
Resolution | 36.900 - 1.276 |
R-factor | 0.1366 |
Rwork | 0.136 |
R-free | 0.15690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.181 |
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] | 42.825 | 1.350 | |
High resolution limit [Å] | 1.280 | 3.810 | 1.280 |
Rmerge | 0.063 | 0.037 | 0.644 |
Rmeas | 0.073 | 0.043 | 0.757 |
Total number of observations | 310562 | ||
Number of reflections | 83602 | 3219 | 12930 |
<I/σ(I)> | 11.57 | 33.4 | 2.03 |
Completeness [%] | 99.0 | 99.4 | 95.2 |
Redundancy | 3.714 | ||
CC(1/2) | 0.998 | 0.997 | 0.689 |
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 292 with the SMILES code CC1=CC(CP(O)(O)=O)=CC(C)=C1 |