5OZ0
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 11
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 | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91842 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.386, 73.146, 52.981 |
Unit cell angles | 90.00, 109.85, 90.00 |
Refinement procedure
Resolution | 36.869 - 1.449 |
R-factor | 0.1431 |
Rwork | 0.141 |
R-free | 0.17430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.161 |
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] | 42.690 | 1.540 | |
High resolution limit [Å] | 1.450 | 4.330 | 1.450 |
Rmerge | 0.069 | 0.026 | 0.453 |
Rmeas | 0.079 | 0.029 | 0.529 |
Total number of observations | 234641 | ||
Number of reflections | 57017 | 2219 | 8574 |
<I/σ(I)> | 15.55 | 45.08 | 2.8 |
Completeness [%] | 98.4 | 98.9 | 91.9 |
Redundancy | 4.115 | ||
CC(1/2) | 0.998 | 0.999 | 0.818 |
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 11 with the SMILES code CC1=CC(NC(=O)CCOC2=CC=CC=C2)=NO1 |