5P1N
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 106
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 | 2013-01-23 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8946 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.321, 73.015, 52.868 |
Unit cell angles | 90.00, 109.46, 90.00 |
Refinement procedure
Resolution | 42.733 - 1.516 |
R-factor | 0.1506 |
Rwork | 0.149 |
R-free | 0.18570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
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] | 42.733 | 1.610 | |
High resolution limit [Å] | 1.520 | 4.530 | 1.520 |
Rmerge | 0.104 | 0.034 | 0.690 |
Rmeas | 0.119 | 0.039 | 0.811 |
Total number of observations | 199124 | ||
Number of reflections | 49293 | 1939 | 7114 |
<I/σ(I)> | 16.69 | 50.04 | 2.36 |
Completeness [%] | 97.8 | 99.4 | 87.7 |
Redundancy | 4.039 | ||
CC(1/2) | 0.997 | 0.999 | 0.684 |
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 106 with the SMILES code OC(=O)C1=CC=C(Cl)S1 |