5P1O
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 107
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 | 2013-01-23 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8946 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.257, 73.078, 52.744 |
Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
Resolution | 42.686 - 1.515 |
R-factor | 0.1458 |
Rwork | 0.144 |
R-free | 0.18130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.159 |
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] | 42.686 | 1.610 | |
High resolution limit [Å] | 1.520 | 4.520 | 1.520 |
Rmerge | 0.076 | 0.029 | 0.592 |
Rmeas | 0.088 | 0.033 | 0.700 |
Total number of observations | 198071 | ||
Number of reflections | 49010 | 1937 | 6903 |
<I/σ(I)> | 15.2 | 42.21 | 2.53 |
Completeness [%] | 97.3 | 99.5 | 85.1 |
Redundancy | 4.041 | ||
CC(1/2) | 0.998 | 0.999 | 0.766 |
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 107 with the SMILES code OC(=O)\C=C\C(=O)N1CCCCC1 |