5P18
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 91
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) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.430, 73.155, 52.900 |
Unit cell angles | 90.00, 109.67, 90.00 |
Refinement procedure
Resolution | 36.928 - 1.349 |
R-factor | 0.1356 |
Rwork | 0.134 |
R-free | 0.16500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.181 |
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] | 42.779 | 1.430 | |
High resolution limit [Å] | 1.350 | 4.030 | 1.350 |
Rmerge | 0.087 | 0.037 | 0.679 |
Rmeas | 0.100 | 0.042 | 0.780 |
Total number of observations | 299320 | ||
Number of reflections | 71469 | 2738 | 11422 |
<I/σ(I)> | 11.38 | 34.18 | 2.11 |
Completeness [%] | 99.6 | 99.2 | 98.6 |
Redundancy | 4.188 | ||
CC(1/2) | 0.998 | 0.997 | 0.740 |
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 91 with the SMILES code OC(=O)C1=CC=C(OC(F)(F)F)C=C1 |