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.