5P10
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 83
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 | 45.353, 72.872, 52.815 |
Unit cell angles | 90.00, 109.58, 90.00 |
Refinement procedure
Resolution | 29.398 - 1.488 |
R-factor | 0.1436 |
Rwork | 0.142 |
R-free | 0.17620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.159 |
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] | 42.731 | 1.580 | |
High resolution limit [Å] | 1.490 | 4.440 | 1.490 |
Rmerge | 0.096 | 0.039 | 0.654 |
Rmeas | 0.110 | 0.045 | 0.752 |
Total number of observations | 219030 | ||
Number of reflections | 52708 | 2032 | 8347 |
<I/σ(I)> | 11.72 | 30.81 | 2.4 |
Completeness [%] | 99.2 | 98.5 | 97.7 |
Redundancy | 4.155 | ||
CC(1/2) | 0.997 | 0.997 | 0.733 |
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 83 with the SMILES code CC(=O)C1=CC(Cl)=CC(CCl)=C1O |