5P8I
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 351
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.263, 73.001, 52.853 |
Unit cell angles | 90.00, 109.61, 90.00 |
Refinement procedure
Resolution | 20.934 - 1.219 |
R-factor | 0.1267 |
Rwork | 0.126 |
R-free | 0.14600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.188 |
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] | 42.637 | 1.290 | |
High resolution limit [Å] | 1.220 | 3.640 | 1.220 |
Rmerge | 0.039 | 0.016 | 0.413 |
Rmeas | 0.045 | 0.019 | 0.477 |
Total number of observations | 397210 | ||
Number of reflections | 95926 | 3670 | 15254 |
<I/σ(I)> | 20.84 | 68.84 | 3.29 |
Completeness [%] | 99.5 | 98.9 | 97.9 |
Redundancy | 4.14 | ||
CC(1/2) | 1.000 | 0.999 | 0.860 |
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 351 with the SMILES code OC(=O)CN1CCCCCCC1=O |