5P3M
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 175
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 | 45.227, 73.114, 52.777 |
Unit cell angles | 90.00, 109.48, 90.00 |
Refinement procedure
Resolution | 42.637 - 1.189 |
R-factor | 0.1349 |
Rwork | 0.134 |
R-free | 0.15340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.209 |
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] | 42.637 | 1.260 | |
High resolution limit [Å] | 1.190 | 3.560 | 1.190 |
Rmerge | 0.044 | 0.027 | 0.390 |
Rmeas | 0.051 | 0.031 | 0.492 |
Total number of observations | 354522 | ||
Number of reflections | 100066 | 3943 | 13436 |
<I/σ(I)> | 14.77 | 46.2 | 2.36 |
Completeness [%] | 96.4 | 99.4 | 80.4 |
Redundancy | 3.542 | ||
CC(1/2) | 0.999 | 0.998 | 0.765 |
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 175 with the SMILES code O=C(CN1CCCCCC1)NC1=C(C=CS1)C#N |