5P56
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 231
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-15 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.182, 73.065, 52.676 |
Unit cell angles | 90.00, 109.45, 90.00 |
Refinement procedure
Resolution | 28.049 - 1.499 |
R-factor | 0.1404 |
Rwork | 0.138 |
R-free | 0.17810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.172 |
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] | 42.604 | 1.590 | |
High resolution limit [Å] | 1.500 | 4.470 | 1.500 |
Rmerge | 0.073 | 0.039 | 0.485 |
Rmeas | 0.084 | 0.045 | 0.559 |
Total number of observations | 215958 | ||
Number of reflections | 51590 | 1990 | 8259 |
<I/σ(I)> | 13.32 | 34.48 | 2.99 |
Completeness [%] | 99.5 | 98.7 | 99.1 |
Redundancy | 4.186 | ||
CC(1/2) | 0.998 | 0.997 | 0.815 |
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 231 with the SMILES code CC1=CN2C[C@@H](O)CN=C2C=C1 |