5OYV
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 6
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 | 45.458, 72.484, 52.492 |
Unit cell angles | 90.00, 108.66, 90.00 |
Refinement procedure
Resolution | 37.025 - 1.439 |
R-factor | 0.1422 |
Rwork | 0.141 |
R-free | 0.17360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.237 |
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] | 43.068 | 1.530 | |
High resolution limit [Å] | 1.440 | 4.300 | 1.440 |
Rmerge | 0.058 | 0.027 | 0.395 |
Rmeas | 0.067 | 0.031 | 0.471 |
Total number of observations | 235169 | ||
Number of reflections | 57858 | 2260 | 8880 |
<I/σ(I)> | 16.15 | 42.37 | 2.95 |
Completeness [%] | 98.9 | 99.3 | 94.4 |
Redundancy | 4.064 | ||
CC(1/2) | 0.999 | 0.999 | 0.815 |
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 6 with the SMILES code C[C@H]1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2 |