4Z83
PKAB3 in complex with pyrrolidine inhibitor 47a
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 | 2012-11-24 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.918410 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 82.575, 61.491, 78.948 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.614 - 1.800 |
R-factor | 0.1818 |
Rwork | 0.180 |
R-free | 0.21750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rdq |
RMSD bond length | 0.026 |
RMSD bond angle | 1.013 |
Data reduction software | XDS (November 11, 2013) |
Phasing software | PHASER (2.5.5) |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.614 | 1.823 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.086 | |
Number of reflections | 37443 | |
<I/σ(I)> | 10.78 | |
Completeness [%] | 98.6 | 0.85 |
Redundancy | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | The droplets, containing 16 mg/ml PKAB3, 25 mM Bis-Tris-HCl, pH 7.0, 150 mM KCl, 1.5mM octanoyl-N-methylglucamide and 0.8 mM PKI peptide, were equilibrated against 12-26 % (v/v) methanol. |