5OZK
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 31
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 | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.336, 73.074, 52.697 |
Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
Resolution | 42.762 - 1.328 |
R-factor | 0.1324 |
Rwork | 0.131 |
R-free | 0.15510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.200 |
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] | 42.763 | 1.410 | |
High resolution limit [Å] | 1.330 | 3.970 | 1.330 |
Rmerge | 0.045 | 0.021 | 0.376 |
Rmeas | 0.052 | 0.025 | 0.484 |
Total number of observations | 264602 | ||
Number of reflections | 68918 | 2869 | 7630 |
<I/σ(I)> | 18.85 | 54.19 | 2.39 |
Completeness [%] | 92.3 | 99.4 | 63.3 |
Redundancy | 3.839 | ||
CC(1/2) | 0.999 | 0.999 | 0.788 |
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 31 with the SMILES code CCOC(=O)C1=CC=C(C)C(N)=C1 |