5P5R
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 252
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 | 45.275, 73.136, 52.732 |
Unit cell angles | 90.00, 109.34, 90.00 |
Refinement procedure
Resolution | 42.720 - 1.308 |
R-factor | 0.1343 |
Rwork | 0.133 |
R-free | 0.15640 |
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] | 42.721 | 1.390 | |
High resolution limit [Å] | 1.310 | 3.910 | 1.310 |
Rmerge | 0.053 | 0.024 | 0.436 |
Rmeas | 0.064 | 0.029 | 0.531 |
Total number of observations | 225685 | ||
Number of reflections | 75521 | 2842 | 11945 |
<I/σ(I)> | 12.54 | 41.79 | 2.42 |
Completeness [%] | 96.6 | 94.1 | 94.6 |
Redundancy | 2.988 | ||
CC(1/2) | 0.999 | 0.998 | 0.828 |
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 252 with the SMILES code O=C(NC1=CC=C(S1)C(=O)N1CCCCC1)C1CC1 |