5P81
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 334
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.364, 73.018, 52.840 |
Unit cell angles | 90.00, 109.70, 90.00 |
Refinement procedure
Resolution | 28.064 - 1.600 |
R-factor | 0.1374 |
Rwork | 0.135 |
R-free | 0.17430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.130 |
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] | 42.708 | 1.700 | |
High resolution limit [Å] | 1.600 | 4.770 | 1.600 |
Rmerge | 0.077 | 0.025 | 0.507 |
Rmeas | 0.088 | 0.028 | 0.580 |
Total number of observations | 180962 | ||
Number of reflections | 42783 | 1650 | 6876 |
<I/σ(I)> | 17.4 | 49.78 | 3.28 |
Completeness [%] | 99.7 | 99.2 | 99.5 |
Redundancy | 4.229 | ||
CC(1/2) | 0.998 | 0.999 | 0.821 |
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 334 with the SMILES code CN(C)CC1=NC(=NO1)C1(N)CCCCCC1 |