5P2H
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 135
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 | 45.406, 73.170, 53.013 |
Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
Resolution | 34.886 - 1.621 |
R-factor | 0.1437 |
Rwork | 0.142 |
R-free | 0.17980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.124 |
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] | 42.827 | 1.720 | |
High resolution limit [Å] | 1.620 | 4.830 | 1.620 |
Rmerge | 0.064 | 0.025 | 0.500 |
Rmeas | 0.073 | 0.029 | 0.576 |
Total number of observations | 170482 | ||
Number of reflections | 40783 | 1607 | 5967 |
<I/σ(I)> | 16.21 | 46.71 | 3.08 |
Completeness [%] | 98.1 | 98.9 | 89.4 |
Redundancy | 4.18 | ||
CC(1/2) | 0.999 | 0.999 | 0.834 |
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 135 with the SMILES code FC(F)(F)CN1CCNCC1 |