5P0A
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 57
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) | 0.8912 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.196, 72.689, 52.579 |
Unit cell angles | 90.00, 109.49, 90.00 |
Refinement procedure
Resolution | 42.605 - 1.818 |
R-factor | 0.1481 |
Rwork | 0.145 |
R-free | 0.21280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.010 |
RMSD bond angle | 1.181 |
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] | 42.605 | 1.930 | |
High resolution limit [Å] | 1.820 | 5.420 | 1.820 |
Rmerge | 0.096 | 0.031 | 0.494 |
Rmeas | 0.110 | 0.036 | 0.567 |
Total number of observations | 120060 | ||
Number of reflections | 28747 | 1097 | 4568 |
<I/σ(I)> | 15.41 | 39.92 | 3.28 |
Completeness [%] | 99.4 | 95.8 | 98.8 |
Redundancy | 4.176 | ||
CC(1/2) | 0.997 | 0.999 | 0.848 |
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 57 with the SMILES code NC1=C(N)C=C(Br)C=C1 |