5P0X
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 80
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 | 45.288, 73.089, 52.747 |
Unit cell angles | 90.00, 109.46, 90.00 |
Refinement procedure
Resolution | 36.869 - 1.270 |
R-factor | 0.1302 |
Rwork | 0.129 |
R-free | 0.15080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.198 |
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] | 42.700 | 1.350 | |
High resolution limit [Å] | 1.270 | 3.800 | 1.270 |
Rmerge | 0.058 | 0.024 | 0.537 |
Rmeas | 0.067 | 0.028 | 0.626 |
Total number of observations | 351040 | ||
Number of reflections | 85111 | 3262 | 13568 |
<I/σ(I)> | 15.09 | 49.17 | 2.31 |
Completeness [%] | 99.6 | 99.6 | 98.6 |
Redundancy | 4.124 | ||
CC(1/2) | 0.999 | 0.999 | 0.768 |
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 80 with the SMILES code NNC(=O)CSC1=CC=C(Cl)C=C1 |