5P0K
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 67
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) | 0.8912 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.154, 72.811, 52.623 |
Unit cell angles | 90.00, 109.71, 90.00 |
Refinement procedure
Resolution | 27.938 - 1.600 |
R-factor | 0.1485 |
Rwork | 0.146 |
R-free | 0.19180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.165 |
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] | 42.508 | 1.700 | |
High resolution limit [Å] | 1.600 | 4.770 | 1.600 |
Rmerge | 0.059 | 0.028 | 0.346 |
Rmeas | 0.068 | 0.032 | 0.405 |
Total number of observations | 166700 | ||
Number of reflections | 40732 | 1616 | 5546 |
<I/σ(I)> | 16.96 | 38.64 | 3.79 |
Completeness [%] | 96.2 | 98.1 | 81.5 |
Redundancy | 4.092 | ||
CC(1/2) | 0.998 | 0.999 | 0.849 |
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 67 with the SMILES code OC(=O)C1(CCOCC1)C1=CC=CS1 |