5P0E
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 61
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 21 21 21 |
Unit cell lengths | 45.078, 72.364, 104.077 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.365 - 1.799 |
R-factor | 0.1437 |
Rwork | 0.141 |
R-free | 0.19910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.123 |
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] | 45.078 | 1.910 | |
High resolution limit [Å] | 1.800 | 5.360 | 1.800 |
Rmerge | 0.113 | 0.040 | 0.528 |
Rmeas | 0.120 | 0.043 | 0.563 |
Total number of observations | 263595 | ||
Number of reflections | 32186 | 1357 | 5041 |
<I/σ(I)> | 17.28 | 39.9 | 4.7 |
Completeness [%] | 99.5 | 99.7 | 98.7 |
Redundancy | 8.189 | ||
CC(1/2) | 0.998 | 0.999 | 0.915 |
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 61 with the SMILES code CCOC(=O)C1=C(C)C(Br)=C(C)N1 |