5P88
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 341
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 | 45.243, 73.070, 52.819 |
Unit cell angles | 90.00, 109.51, 90.00 |
Refinement procedure
Resolution | 25.529 - 1.219 |
R-factor | 0.1329 |
Rwork | 0.132 |
R-free | 0.15150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.191 |
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] | 42.645 | 1.290 | |
High resolution limit [Å] | 1.220 | 3.650 | 1.220 |
Rmerge | 0.062 | 0.036 | 0.436 |
Rmeas | 0.071 | 0.042 | 0.502 |
Total number of observations | 390102 | ||
Number of reflections | 95801 | 3663 | 15352 |
<I/σ(I)> | 14.04 | 37.59 | 3.27 |
Completeness [%] | 99.4 | 98.8 | 98.7 |
Redundancy | 4.072 | ||
CC(1/2) | 0.998 | 0.997 | 0.875 |
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 341 with the SMILES code NC1=NC(=NC(Cl)=C1)C(F)(F)F |