5P6D
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 274
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 | 45.306, 73.232, 52.845 |
Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
Resolution | 39.587 - 1.439 |
R-factor | 0.1359 |
Rwork | 0.135 |
R-free | 0.16110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.160 |
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] | 42.730 | 1.530 | |
High resolution limit [Å] | 1.440 | 4.300 | 1.440 |
Rmerge | 0.056 | 0.022 | 0.438 |
Rmeas | 0.065 | 0.026 | 0.512 |
Total number of observations | 219224 | ||
Number of reflections | 58762 | 2263 | 9404 |
<I/σ(I)> | 16.97 | 54.86 | 3.01 |
Completeness [%] | 99.4 | 99 | 98.8 |
Redundancy | 3.73 | ||
CC(1/2) | 0.999 | 0.999 | 0.843 |
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 274 with the SMILES code NC[C@@H](O)C1=CC=C(F)C=C1 |