5P6X
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 294
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 21 21 21 |
Unit cell lengths | 45.475, 72.842, 104.481 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.575 - 1.397 |
R-factor | 0.134 |
Rwork | 0.133 |
R-free | 0.15390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.185 |
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] | 42.452 | 1.480 | |
High resolution limit [Å] | 1.400 | 4.170 | 1.400 |
Rmerge | 0.062 | 0.025 | 0.484 |
Rmeas | 0.067 | 0.027 | 0.521 |
Total number of observations | 500085 | ||
Number of reflections | 69244 | 2812 | 10848 |
<I/σ(I)> | 21.48 | 62.88 | 4.02 |
Completeness [%] | 99.6 | 99.5 | 97.6 |
Redundancy | 7.222 | ||
CC(1/2) | 0.999 | 0.999 | 0.896 |
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 294 with the SMILES code C[C@]1(CCCCCC[C@H]1O)C(O)=O |