5P2F
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 133
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 | 45.164, 73.198, 52.807 |
Unit cell angles | 90.00, 109.19, 90.00 |
Refinement procedure
Resolution | 26.285 - 1.797 |
R-factor | 0.146 |
Rwork | 0.143 |
R-free | 0.20830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.167 |
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] | 42.654 | 1.910 | |
High resolution limit [Å] | 1.800 | 5.350 | 1.800 |
Rmerge | 0.100 | 0.030 | 0.551 |
Rmeas | 0.115 | 0.035 | 0.632 |
Total number of observations | 127595 | ||
Number of reflections | 30211 | 1172 | 4822 |
<I/σ(I)> | 13.03 | 39.32 | 2.76 |
Completeness [%] | 99.6 | 98 | 98.9 |
Redundancy | 4.223 | ||
CC(1/2) | 0.997 | 0.999 | 0.784 |
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 133 with the SMILES code CC1=CC(Br)=CC=C1NC(=O)CN |