5P57
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 232
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 | 2014-02-15 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.265, 72.871, 52.682 |
Unit cell angles | 90.00, 109.39, 90.00 |
Refinement procedure
Resolution | 39.513 - 1.418 |
R-factor | 0.1301 |
Rwork | 0.129 |
R-free | 0.15330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.179 |
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 | 1.500 | |
High resolution limit [Å] | 1.420 | 4.240 | 1.420 |
Rmerge | 0.060 | 0.020 | 0.472 |
Rmeas | 0.069 | 0.023 | 0.542 |
Total number of observations | 254914 | ||
Number of reflections | 60646 | 2346 | 9573 |
<I/σ(I)> | 18.25 | 58.03 | 3.5 |
Completeness [%] | 99.1 | 99 | 96.9 |
Redundancy | 4.203 | ||
CC(1/2) | 0.999 | 0.999 | 0.846 |
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 232 with the SMILES code CC(C)(C)N1CN=C2S[C@](C)(CO)C(=O)N2C1 |