5OZN
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 34
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 | 45.423, 73.257, 53.002 |
Unit cell angles | 90.00, 109.75, 90.00 |
Refinement procedure
Resolution | 41.232 - 1.489 |
R-factor | 0.1583 |
Rwork | 0.157 |
R-free | 0.19150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.190 |
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] | 42.751 | 1.580 | |
High resolution limit [Å] | 1.490 | 4.440 | 1.490 |
Rmerge | 0.074 | 0.030 | 0.462 |
Rmeas | 0.085 | 0.034 | 0.536 |
Total number of observations | 220548 | ||
Number of reflections | 53305 | 2051 | 8493 |
<I/σ(I)> | 14.05 | 38.62 | 2.9 |
Completeness [%] | 99.5 | 98.6 | 98.5 |
Redundancy | 4.137 | ||
CC(1/2) | 0.998 | 0.998 | 0.820 |
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 34 with the SMILES code CCC1=CC=CC2=C1NC(=O)C(CNC1CC1)=C2 |