5OZW
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 43
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 | 45.352, 73.268, 53.054 |
Unit cell angles | 90.00, 109.87, 90.00 |
Refinement procedure
Resolution | 29.529 - 1.540 |
R-factor | 0.138 |
Rwork | 0.136 |
R-free | 0.17870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.164 |
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] | 42.652 | 1.630 | |
High resolution limit [Å] | 1.540 | 4.600 | 1.540 |
Rmerge | 0.054 | 0.018 | 0.485 |
Rmeas | 0.062 | 0.021 | 0.557 |
Total number of observations | 202055 | ||
Number of reflections | 48247 | 1867 | 7755 |
<I/σ(I)> | 19.24 | 60.04 | 2.9 |
Completeness [%] | 99.7 | 99.4 | 99.7 |
Redundancy | 4.187 | ||
CC(1/2) | 0.999 | 0.999 | 0.826 |
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 43 with the SMILES code C[C@@H]1NC(=O)\C(NC1=O)=C\C1=CC=CC=C1Cl |