4QXK

Joint X-ray/neutron structure of PKGIbeta in complex with 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	2013-04-24
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	48.746, 48.746, 104.861
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.200
R-factor	0.277
Rwork	0.277
R-free	0.31800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.120
RMSD bond angle	1.700
Data reduction software	HKL-3000 (FOR X-RAY)
Data scaling software	HKL-3000 (FOR X-RAY)
Phasing software	CNS
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.320	1.820
High resolution limit [Å]	1.760	2.200	1.760
Rmerge	0.044	0.198	0.547
Number of reflections	13053
<I/σ(I)>	35	4.9	2.8
Completeness [%]	98.7	66.7	97.8
Redundancy	7.3	2.9	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.4 M Na3Citrate, pH 6.5 and 0.2 M NaI solutions, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.4 M Na3Citrate, pH 6.5 and 0.2 M NaI solutions, VAPOR DIFFUSION, SITTING DROP, temperature 293K