5P2C
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 130
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-23 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.353, 72.881, 52.801 |
Unit cell angles | 90.00, 109.35, 90.00 |
Refinement procedure
Resolution | 34.785 - 1.749 |
R-factor | 0.1476 |
Rwork | 0.145 |
R-free | 0.19580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.157 |
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] | 42.791 | 1.860 | |
High resolution limit [Å] | 1.750 | 5.210 | 1.750 |
Rmerge | 0.100 | 0.032 | 0.464 |
Rmeas | 0.115 | 0.038 | 0.531 |
Total number of observations | 134305 | ||
Number of reflections | 32195 | 1249 | 5109 |
<I/σ(I)> | 13.02 | 32.87 | 3.65 |
Completeness [%] | 98.0 | 97.5 | 97.2 |
Redundancy | 4.171 | ||
CC(1/2) | 0.996 | 0.998 | 0.856 |
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 130 with the SMILES code CC1=CSC(CC([O-])=O)=N1 |