5P1F
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 98
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 | 45.301, 72.970, 52.606 |
Unit cell angles | 90.00, 109.35, 90.00 |
Refinement procedure
Resolution | 39.500 - 1.259 |
R-factor | 0.1316 |
Rwork | 0.131 |
R-free | 0.15010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
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] | 42.742 | 1.340 | |
High resolution limit [Å] | 1.260 | 3.770 | 1.260 |
Rmerge | 0.048 | 0.015 | 0.540 |
Rmeas | 0.056 | 0.018 | 0.634 |
Total number of observations | 354523 | ||
Number of reflections | 86535 | 3325 | 13502 |
<I/σ(I)> | 18.14 | 67.07 | 2.29 |
Completeness [%] | 99.2 | 99.6 | 96.3 |
Redundancy | 4.096 | ||
CC(1/2) | 0.999 | 1.000 | 0.769 |
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 98 with the SMILES code OC(=O)C1=CC(Cl)=C(O)C(Cl)=C1 |