5P7Y
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 331
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) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.344, 73.116, 52.818 |
Unit cell angles | 90.00, 109.50, 90.00 |
Refinement procedure
Resolution | 42.743 - 1.654 |
R-factor | 0.145 |
Rwork | 0.142 |
R-free | 0.19720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.141 |
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] | 42.743 | 1.750 | |
High resolution limit [Å] | 1.650 | 4.930 | 1.650 |
Rmerge | 0.100 | 0.049 | 0.610 |
Rmeas | 0.114 | 0.057 | 0.699 |
Total number of observations | 161703 | ||
Number of reflections | 38522 | 1496 | 6046 |
<I/σ(I)> | 10.82 | 26.1 | 2.58 |
Completeness [%] | 99.1 | 98.2 | 96.5 |
Redundancy | 4.197 | ||
CC(1/2) | 0.996 | 0.994 | 0.769 |
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 331 with the SMILES code COC1=CC=CC(\C=C\C(O)=O)=C1OC |