5P48
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 197
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 | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.322, 73.033, 52.701 |
Unit cell angles | 90.00, 109.38, 90.00 |
Refinement procedure
Resolution | 41.096 - 1.170 |
R-factor | 0.1215 |
Rwork | 0.121 |
R-free | 0.13470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.208 |
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] | 41.096 | 1.240 | |
High resolution limit [Å] | 1.170 | 3.500 | 1.170 |
Rmerge | 0.035 | 0.025 | 0.181 |
Rmeas | 0.041 | 0.029 | 0.232 |
Total number of observations | 365980 | ||
Number of reflections | 103650 | 4148 | 12884 |
<I/σ(I)> | 19.37 | 53.92 | 4.5 |
Completeness [%] | 95.0 | 99.4 | 73.3 |
Redundancy | 3.53 | ||
CC(1/2) | 0.999 | 0.999 | 0.933 |
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 197 with the SMILES code COC1=CC=C(C=C1Br)C#N |