6KJE
lovastatin esterase PcEST in complex with monacolin J
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BSRF BEAMLINE 3W1A |
Synchrotron site | BSRF |
Beamline | 3W1A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-10-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.9792 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 88.786, 92.159, 142.227 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.173 - 2.484 |
R-factor | 0.1815 |
Rwork | 0.179 |
R-free | 0.23200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6kjc |
RMSD bond length | 0.006 |
RMSD bond angle | 0.776 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] | 2.484 | 6.780 | 2.500 |
Rmerge | 0.128 | 0.042 | 0.525 |
Rmeas | 0.138 | 0.045 | 0.570 |
Rpim | 0.052 | 0.017 | 0.219 |
Number of reflections | 41619 | 2245 | 2038 |
<I/σ(I)> | 6.4 | ||
Completeness [%] | 99.9 | 98.9 | 100 |
Redundancy | 7 | 6.8 | 6.7 |
CC(1/2) | 0.999 | 0.902 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 200 mM calcium acetate, 100 mM sodium cacodylate trihydrate pH 6.5, and 18% (w/v) PEG8000 |