5P5Z
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 260
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 | 45.114, 72.863, 52.713 |
Unit cell angles | 90.00, 109.42, 90.00 |
Refinement procedure
Resolution | 39.447 - 1.169 |
R-factor | 0.1385 |
Rwork | 0.138 |
R-free | 0.15640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.206 |
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] | 41.067 | 1.240 | |
High resolution limit [Å] | 1.170 | 3.500 | 1.170 |
Rmerge | 0.038 | 0.019 | 0.485 |
Rmeas | 0.044 | 0.022 | 0.571 |
Total number of observations | 386712 | ||
Number of reflections | 106998 | 4110 | 16804 |
<I/σ(I)> | 17.6 | 61.98 | 2.4 |
Completeness [%] | 98.7 | 98.9 | 96.2 |
Redundancy | 3.614 | ||
CC(1/2) | 0.999 | 0.999 | 0.804 |
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 260 with the SMILES code O=C(NC[C@H]1CCCO1)C1CCCCC1 |