5P7P
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 322
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.326, 72.791, 52.662 |
Unit cell angles | 90.00, 109.52, 90.00 |
Refinement procedure
Resolution | 39.569 - 1.439 |
R-factor | 0.1331 |
Rwork | 0.132 |
R-free | 0.15480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.182 |
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] | 42.721 | 1.530 | |
High resolution limit [Å] | 1.440 | 4.300 | 1.440 |
Rmerge | 0.069 | 0.024 | 0.520 |
Rmeas | 0.079 | 0.028 | 0.596 |
Total number of observations | 245419 | ||
Number of reflections | 58163 | 2251 | 9284 |
<I/σ(I)> | 16.3 | 49.37 | 3.08 |
Completeness [%] | 99.5 | 99.2 | 98.5 |
Redundancy | 4.219 | ||
CC(1/2) | 0.999 | 0.999 | 0.823 |
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 322 with the SMILES code CC(C)(C)OC(=O)N1CCCC[C@H]1CN |