5P0J
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 66
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 | 45.128, 72.766, 52.596 |
Unit cell angles | 90.00, 109.65, 90.00 |
Refinement procedure
Resolution | 16.511 - 1.150 |
R-factor | 0.1222 |
Rwork | 0.121 |
R-free | 0.14020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.252 |
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] | 42.500 | 1.220 | |
High resolution limit [Å] | 1.150 | 3.440 | 1.150 |
Rmerge | 0.039 | 0.022 | 0.261 |
Rmeas | 0.045 | 0.026 | 0.304 |
Total number of observations | 453403 | ||
Number of reflections | 111456 | 4130 | 16822 |
<I/σ(I)> | 21.36 | 53.53 | 5.14 |
Completeness [%] | 98.2 | 95.1 | 91.8 |
Redundancy | 4.067 | ||
CC(1/2) | 0.999 | 0.999 | 0.926 |
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 66 with the SMILES code NCC1=CC=C(N=C1)C1=CC=CO1 |