5P5E
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 239
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 | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.255, 73.188, 52.703 |
Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
Resolution | 49.765 - 1.269 |
R-factor | 0.1667 |
Rwork | 0.165 |
R-free | 0.19080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.182 |
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] | 49.764 | 1.350 | |
High resolution limit [Å] | 1.270 | 3.800 | 1.270 |
Rmerge | 0.078 | 0.037 | 0.547 |
Rmeas | 0.091 | 0.043 | 0.641 |
Total number of observations | 306364 | ||
Number of reflections | 83455 | 3258 | 13023 |
<I/σ(I)> | 10.78 | 34.2 | 2.54 |
Completeness [%] | 97.4 | 99.4 | 94.4 |
Redundancy | 3.671 | ||
CC(1/2) | 0.997 | 0.997 | 0.808 |
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 239 with the SMILES code O=C(C[C@@H]1CCC=C1)NC1=NN=CS1 |