5P4J
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 208
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 | 2015-07-17 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.215, 72.793, 52.686 |
Unit cell angles | 90.00, 109.18, 90.00 |
Refinement procedure
Resolution | 25.438 - 1.517 |
R-factor | 0.1475 |
Rwork | 0.146 |
R-free | 0.18310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.179 |
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] | 42.706 | 1.610 | |
High resolution limit [Å] | 1.520 | 4.530 | 1.520 |
Rmerge | 0.093 | 0.072 | 0.495 |
Rmeas | 0.108 | 0.083 | 0.570 |
Total number of observations | 206001 | ||
Number of reflections | 49606 | 1909 | 7817 |
<I/σ(I)> | 9.68 | 19.06 | 3.07 |
Completeness [%] | 99.3 | 98.8 | 97.1 |
Redundancy | 4.152 | ||
CC(1/2) | 0.993 | 0.989 | 0.834 |
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 208 with the SMILES code O[C@@H]1CCCC[C@@H]1S(=O)(=O)CC1=CC=CC=C1 |