5KHG

HCN2 CNBD in complex with cytidine-3', 5'-cyclic monophosphate (cCMP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-30
Detector	PSI PILATUS 6M
Wavelength(s)	1.033210
Spacegroup name	P 4 21 2
Unit cell lengths	96.204, 96.204, 46.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.422 - 2.241
R-factor	0.2252
Rwork	0.223
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1Q5O
RMSD bond length	0.008
RMSD bond angle	1.006
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.422	48.049	2.370
High resolution limit [Å]	2.230	6.650	2.230
Rmerge	0.085	0.079	0.992
Rmeas	0.095	0.088	1.101
Total number of observations	58427
Number of reflections	10939	470	1657
<I/σ(I)>	10.85	21.01	1.95
Completeness [%]	98.6	94	96.2
CC(1/2)	0.993	0.989	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	200 mM NaCl, 0.1 mM sodium citrate pH 5.0, 16% PEG 400