5P6S
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 289
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) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.228, 73.046, 52.766 |
Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
Resolution | 34.758 - 1.339 |
R-factor | 0.1316 |
Rwork | 0.131 |
R-free | 0.14880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.180 |
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] | 42.661 | 1.420 | |
High resolution limit [Å] | 1.340 | 4.000 | 1.340 |
Rmerge | 0.073 | 0.053 | 0.428 |
Rmeas | 0.084 | 0.062 | 0.505 |
Total number of observations | 268050 | ||
Number of reflections | 72446 | 2791 | 11553 |
<I/σ(I)> | 10.34 | 22.33 | 2.72 |
Completeness [%] | 99.6 | 99.3 | 98.7 |
Redundancy | 3.699 | ||
CC(1/2) | 0.996 | 0.994 | 0.818 |
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 289 with the SMILES code O=C1NC(=O)C(=CC2=CSC=C2)C(=O)N1 |