5P0Z
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 82
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.312, 73.025, 52.703 |
Unit cell angles | 90.00, 109.46, 90.00 |
Refinement procedure
Resolution | 36.876 - 1.260 |
R-factor | 0.1338 |
Rwork | 0.133 |
R-free | 0.15260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.192 |
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] | 42.724 | 1.340 | |
High resolution limit [Å] | 1.260 | 3.770 | 1.260 |
Rmerge | 0.098 | 0.073 | 0.513 |
Rmeas | 0.113 | 0.084 | 0.594 |
Total number of observations | 354855 | ||
Number of reflections | 84902 | 3317 | 12810 |
<I/σ(I)> | 8.81 | 18.8 | 2.22 |
Completeness [%] | 97.2 | 99.1 | 91.1 |
Redundancy | 4.179 | ||
CC(1/2) | 0.993 | 0.989 | 0.793 |
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 82 with the SMILES code CC1=CC(C(O)=O)=C(C)O1 |