5P2O
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 142
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-06-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.286, 72.949, 52.761 |
Unit cell angles | 90.00, 109.34, 90.00 |
Refinement procedure
Resolution | 28.143 - 1.119 |
R-factor | 0.144 |
Rwork | 0.143 |
R-free | 0.16080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.194 |
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] | 42.730 | 1.190 | |
High resolution limit [Å] | 1.120 | 3.350 | 1.120 |
Rmerge | 0.051 | 0.018 | 0.456 |
Rmeas | 0.059 | 0.021 | 0.536 |
Total number of observations | 452426 | ||
Number of reflections | 123785 | 4698 | 19904 |
<I/σ(I)> | 14.19 | 62.23 | 2.6 |
Completeness [%] | 99.6 | 98.8 | 99.2 |
Redundancy | 3.654 | ||
CC(1/2) | 0.999 | 0.999 | 0.724 |
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 142 with the SMILES code CC1=CSC(CN)=N1 |