5P55
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 230
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 | 2013-04-18 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.269, 73.109, 52.736 |
Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
Resolution | 29.456 - 1.299 |
R-factor | 0.1338 |
Rwork | 0.133 |
R-free | 0.15670 |
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] | 42.697 | 1.380 | |
High resolution limit [Å] | 1.300 | 3.880 | 1.300 |
Rmerge | 0.067 | 0.037 | 0.599 |
Rmeas | 0.077 | 0.042 | 0.684 |
Total number of observations | 331076 | ||
Number of reflections | 77545 | 3034 | 12191 |
<I/σ(I)> | 13.69 | 36.23 | 2.55 |
Completeness [%] | 97.2 | 98.9 | 94.8 |
Redundancy | 4.269 | ||
CC(1/2) | 0.998 | 0.997 | 0.785 |
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 230 with the SMILES code OC(=O)C1=C(Br)C(Br)=CS1 |