5P6B
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 272
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 | PIXEL |
Collection date | 2013-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.402, 73.145, 52.869 |
Unit cell angles | 90.00, 109.65, 90.00 |
Refinement procedure
Resolution | 42.759 - 1.469 |
R-factor | 0.1402 |
Rwork | 0.139 |
R-free | 0.16990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.166 |
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] | 42.759 | 1.560 | |
High resolution limit [Å] | 1.470 | 4.390 | 1.470 |
Rmerge | 0.049 | 0.029 | 0.277 |
Rmeas | 0.062 | 0.037 | 0.350 |
Total number of observations | 121301 | ||
Number of reflections | 51878 | 2018 | 8185 |
<I/σ(I)> | 12.86 | 31.46 | 3.52 |
Completeness [%] | 93.5 | 93.8 | 91.7 |
Redundancy | 2.338 | ||
CC(1/2) | 0.998 | 0.997 | 0.888 |
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 272 with the SMILES code CN1N=C(C)C(CC(=O)NC2=CC=CC=N2)=C1C |