5KHI

HCN2 CNBD in complex with purine riboside-3', 5'-cyclic monophosphate (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	2012-11-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.979440
Spacegroup name	P 4 21 2
Unit cell lengths	96.278, 96.278, 46.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.700 - 2.100
R-factor	0.2029
Rwork	0.201
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q5o
RMSD bond length	0.011
RMSD bond angle	1.467
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]	31.700	48.071	2.230
High resolution limit [Å]	2.100	6.250	2.100
Rmerge	0.058	0.050	0.828
Number of reflections	13266
<I/σ(I)>	18.6	41.38	2.68
Completeness [%]	99.5	97.3	99
Redundancy	7.04
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, 18% PEG 400