5P85
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 338
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) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.294, 72.932, 52.722 |
Unit cell angles | 90.00, 109.68, 90.00 |
Refinement procedure
Resolution | 25.510 - 1.229 |
R-factor | 0.1336 |
Rwork | 0.133 |
R-free | 0.15570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.197 |
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] | 42.649 | 1.300 | |
High resolution limit [Å] | 1.230 | 3.680 | 1.230 |
Rmerge | 0.052 | 0.022 | 0.481 |
Rmeas | 0.060 | 0.025 | 0.578 |
Total number of observations | 373918 | ||
Number of reflections | 92370 | 3586 | 13924 |
<I/σ(I)> | 16.62 | 55.96 | 2.64 |
Completeness [%] | 98.5 | 99.4 | 92.2 |
Redundancy | 4.048 | ||
CC(1/2) | 0.999 | 0.999 | 0.771 |
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 338 with the SMILES code C[C@H]1CC[C@@H](CC1)NC(=O)CN1C=CN=C1 |