5P7V
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 328
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 | 45.340, 72.830, 52.877 |
Unit cell angles | 90.00, 109.88, 90.00 |
Refinement procedure
Resolution | 25.597 - 1.280 |
R-factor | 0.1373 |
Rwork | 0.136 |
R-free | 0.15910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.189 |
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] | 42.639 | 1.360 | |
High resolution limit [Å] | 1.280 | 3.830 | 1.280 |
Rmerge | 0.050 | 0.016 | 0.570 |
Rmeas | 0.057 | 0.018 | 0.656 |
Total number of observations | 341800 | ||
Number of reflections | 82855 | 3160 | 13281 |
<I/σ(I)> | 18.5 | 70.37 | 2.48 |
Completeness [%] | 99.5 | 98.5 | 99.1 |
Redundancy | 4.125 | ||
CC(1/2) | 0.999 | 1.000 | 0.784 |
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 328 with the SMILES code CN(C)CCCN1C=NC2=C(C(C)=C(C)O2)C1=N |