5KHK

HCN2 CNBD in complex with 2-aminopurine riboside-3', 5'-cyclic monophosphate (2-NH2-cPuMP)

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	2013-02-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.033200
Spacegroup name	P 4 21 2
Unit cell lengths	96.429, 96.429, 46.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.400 - 2.070
R-factor	0.2183
Rwork	0.216
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q5o
RMSD bond length	0.016
RMSD bond angle	1.736
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]	38.400	48.174	2.210
High resolution limit [Å]	2.070	6.200	2.080
Rmerge	0.067	0.044	0.767
Number of reflections	13521
<I/σ(I)>	26.99	58.27	4.08
Completeness [%]	99.1	99.7	94.4
Redundancy	13.86
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	200 mM NaCl, 0.1 mM sodium citrate pH 4.6, 12% PEG 400