4QX5

Neutron diffraction reveals hydrogen bonds critical for cGMP-selective activation: Insights for PKG agonist design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	95
Detector technology	CCD
Collection date	2012-03-07
Detector	RAYONIX MX-225
Wavelength(s)	0.97931
Spacegroup name	P 41 21 2
Unit cell lengths	48.440, 48.440, 103.462
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.870 - 1.318
R-factor	0.2034
Rwork	0.202
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.179
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.8.4-1496)
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.318
Number of reflections	29770
Completeness [%]	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	1.6M trisodium citrate, 100mM sodium iodide, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K