5P5X
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 258
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 | 45.269, 73.013, 52.729 |
Unit cell angles | 90.00, 109.38, 90.00 |
Refinement procedure
Resolution | 36.507 - 1.069 |
R-factor | 0.1245 |
Rwork | 0.124 |
R-free | 0.13690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.197 |
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] | 42.703 | 1.130 | |
High resolution limit [Å] | 1.070 | 3.200 | 1.070 |
Rmerge | 0.029 | 0.013 | 0.437 |
Rmeas | 0.034 | 0.015 | 0.523 |
Total number of observations | 481138 | ||
Number of reflections | 135944 | 5376 | 20586 |
<I/σ(I)> | 20.99 | 85.05 | 2.52 |
Completeness [%] | 95.4 | 99 | 89.4 |
Redundancy | 3.539 | ||
CC(1/2) | 1.000 | 1.000 | 0.822 |
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 258 with the SMILES code CC(C)N1N=CC2=C1N=CC(=C2)C(=O)NCC1CC1 |