5P20
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 119
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 | 2013-01-23 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8946 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.245, 73.039, 52.648 |
Unit cell angles | 90.00, 109.26, 90.00 |
Refinement procedure
Resolution | 39.462 - 1.435 |
R-factor | 0.1344 |
Rwork | 0.133 |
R-free | 0.16760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.183 |
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] | 42.711 | 1.520 | |
High resolution limit [Å] | 1.440 | 4.290 | 1.440 |
Rmerge | 0.066 | 0.023 | 0.586 |
Rmeas | 0.076 | 0.026 | 0.675 |
Total number of observations | 243479 | ||
Number of reflections | 58477 | 2272 | 8988 |
<I/σ(I)> | 16.35 | 52.33 | 2.62 |
Completeness [%] | 98.9 | 99.2 | 94.3 |
Redundancy | 4.163 | ||
CC(1/2) | 0.999 | 0.999 | 0.773 |
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 119 with the SMILES code CC(=O)C1=CC=C(S1)C(O)=O |