4Z84
PKAB3 in complex with pyrrolidine inhibitor 34a
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) | 0.91841 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.852, 78.431, 79.506 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.608 - 1.554 |
R-factor | 0.209273093362 |
Rwork | 0.208 |
R-free | 0.23430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q61 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.101 |
Data reduction software | XDS (January 10, 2014) |
Data scaling software | XDS (January 10, 2014) |
Phasing software | PHASER (2.5.5) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.608 | 1.593 |
High resolution limit [Å] | 1.554 | 1.554 |
Rmerge | 0.127 | |
Number of reflections | 51501 | |
<I/σ(I)> | 5.94 | |
Completeness [%] | 91.5 | 0.49 |
Redundancy | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | The droplets, containing 16 mg/ml protein 25 mM Bis-Tris-HCl, pH 7.0, 150 mM KCl, 1.5mM octanoyl-N-methylglucamide, 0.8 mM PKI peptide and 1mM of the pyrrolidine inhibitor 34a, were equilibrated against 12-26 % (v/v) methanol. |