5P16
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 89
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 | 45.354, 73.065, 52.797 |
Unit cell angles | 90.00, 109.62, 90.00 |
Refinement procedure
Resolution | 36.879 - 1.640 |
R-factor | 0.1456 |
Rwork | 0.143 |
R-free | 0.19380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.127 |
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] | 42.719 | 1.740 | |
High resolution limit [Å] | 1.640 | 4.890 | 1.640 |
Rmerge | 0.131 | 0.062 | 0.617 |
Rmeas | 0.150 | 0.071 | 0.705 |
Total number of observations | 168407 | ||
Number of reflections | 39648 | 1533 | 6353 |
<I/σ(I)> | 8.67 | 20.94 | 2.2 |
Completeness [%] | 99.5 | 98.5 | 98.9 |
Redundancy | 4.247 | ||
CC(1/2) | 0.992 | 0.993 | 0.763 |
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 89 with the SMILES code FC1=CC(Cl)=C(NC(=O)CCl)C=C1 |