5KHH

HCN2 CNBD in complex with inosine-3', 5'-cyclic monophosphate (cIMP)

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)	0.979440
Spacegroup name	I 4 2 2
Unit cell lengths	96.037, 96.037, 115.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.120 - 1.770
R-factor	0.2167
Rwork	0.214
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q5o
RMSD bond length	0.011
RMSD bond angle	1.496
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.120	44.047	1.880
High resolution limit [Å]	1.770	5.270	1.770
Rmerge	0.070	0.066	1.147
Number of reflections	26044
<I/σ(I)>	19.06	39.23	2.1
Completeness [%]	97.5	98.8	95.2
Redundancy	9.83
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	200 mM NaCl, 0.1 mM sodium citrate pH 5.5, 14.5% PEG 400