5OZS
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 39
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 | 45.408, 73.304, 53.044 |
Unit cell angles | 90.00, 109.74, 90.00 |
Refinement procedure
Resolution | 34.960 - 1.720 |
R-factor | 0.1453 |
Rwork | 0.142 |
R-free | 0.19830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.128 |
Data reduction software | HKL-2000 |
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] | 50.000 | 50.000 | 1.750 |
High resolution limit [Å] | 1.720 | 4.670 | 1.720 |
Rmerge | 0.064 | 0.021 | 0.536 |
Total number of observations | 145561 | ||
Number of reflections | 34769 | ||
<I/σ(I)> | 10.2 | ||
Completeness [%] | 99.9 | 99.6 | 99.9 |
Redundancy | 4.2 | 4.1 | 4.2 |
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 39 with the SMILES code C(NC1CCCC1)C1=CC=C2OCOC2=C1 |