5P6C
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 273
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 | 2013-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.581, 72.959, 53.043 |
Unit cell angles | 90.00, 109.35, 90.00 |
Refinement procedure
Resolution | 43.007 - 1.339 |
R-factor | 0.1328 |
Rwork | 0.132 |
R-free | 0.15630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.151 |
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] | 43.007 | 1.420 | |
High resolution limit [Å] | 1.340 | 4.000 | 1.340 |
Rmerge | 0.049 | 0.022 | 0.488 |
Rmeas | 0.058 | 0.026 | 0.576 |
Total number of observations | 264916 | ||
Number of reflections | 72919 | 2808 | 11390 |
<I/σ(I)> | 15.27 | 47.72 | 2.25 |
Completeness [%] | 99.0 | 99 | 96.2 |
Redundancy | 3.633 | ||
CC(1/2) | 0.999 | 0.999 | 0.789 |
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 273 with the SMILES code CN(C)C(=O)C[C@@H]1N(C=CC2=CC=CC=C12)C(C)=O |