5OZQ
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 37
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 | 45.444, 72.591, 52.522 |
Unit cell angles | 90.00, 108.70, 90.00 |
Refinement procedure
Resolution | 29.322 - 1.503 |
R-factor | 0.1416 |
Rwork | 0.140 |
R-free | 0.17590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.192 |
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] | 43.046 | 1.590 | |
High resolution limit [Å] | 1.500 | 4.490 | 1.500 |
Rmerge | 0.059 | 0.022 | 0.490 |
Rmeas | 0.067 | 0.026 | 0.562 |
Total number of observations | 208402 | ||
Number of reflections | 49651 | 1976 | 6603 |
<I/σ(I)> | 16.93 | 50.21 | 2.81 |
Completeness [%] | 96.4 | 99 | 79.2 |
Redundancy | 4.197 | ||
CC(1/2) | 0.999 | 0.999 | 0.833 |
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 37 with the SMILES code NC1=NC(=CS1)[C@@H]1CC(=O)OC11CCCCC1 |