6BQ8

Joint X-ray/neutron structure of PKG II CNB-B domain in complex with 8-pCPT-cGMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2015-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	43.650, 51.300, 68.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.200
Rwork	0.232
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bv6
Data reduction software	LAUEGEN
Data scaling software	LSCALE
Phasing software	PHASER
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	10.000	2.320	2.060
High resolution limit [Å]	2.000	2.200	2.000
Rmerge	0.064	0.190	0.535
Number of reflections	10492
<I/σ(I)>	12.5	4.5	2.8
Completeness [%]	97.3	51.9	97.6
Redundancy	3.3	2.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	30% MPD, 20 mM SrCl2, 100 mM NaOAc pH 4.6
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	30% MPD, 20 mM SrCl2, 100 mM NaOAc pH 4.6