5OZT
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 40
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 | 45.404, 73.319, 53.069 |
Unit cell angles | 90.00, 109.77, 90.00 |
Refinement procedure
Resolution | 36.917 - 1.800 |
R-factor | 0.1463 |
Rwork | 0.143 |
R-free | 0.19970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.162 |
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] | 42.728 | 1.910 | |
High resolution limit [Å] | 1.800 | 5.360 | 1.800 |
Rmerge | 0.079 | 0.029 | 0.487 |
Rmeas | 0.090 | 0.033 | 0.558 |
Total number of observations | 127840 | ||
Number of reflections | 30311 | 1190 | 4842 |
<I/σ(I)> | 14.39 | 41.88 | 2.93 |
Completeness [%] | 99.4 | 98.9 | 98.9 |
Redundancy | 4.217 | ||
CC(1/2) | 0.998 | 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 40 with the SMILES code N#CCCN1CCCC2(CCCC2)C1 |