5P6E
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 275
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 | 45.295, 73.030, 52.816 |
Unit cell angles | 90.00, 109.47, 90.00 |
Refinement procedure
Resolution | 36.864 - 1.209 |
R-factor | 0.1367 |
Rwork | 0.136 |
R-free | 0.15860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.188 |
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] | 42.704 | 1.280 | |
High resolution limit [Å] | 1.210 | 3.620 | 1.210 |
Rmerge | 0.051 | 0.023 | 0.580 |
Rmeas | 0.059 | 0.027 | 0.671 |
Total number of observations | 363887 | ||
Number of reflections | 94070 | 3733 | 14614 |
<I/σ(I)> | 14.89 | 49.25 | 2.38 |
Completeness [%] | 95.1 | 98.3 | 91.5 |
Redundancy | 3.868 | ||
CC(1/2) | 0.999 | 0.999 | 0.747 |
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 275 with the SMILES code CN(C)C(=O)C1=CC=C(O)C=C1 |