4R6Z

Crystal Structure of CNG mimicking NaK mutant, NaK-ETPP, Cs+ complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-26
Detector	PSI PILATUS 6M
Wavelength(s)	1.2398
Spacegroup name	I 4
Unit cell lengths	68.170, 68.170, 90.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.430 - 2.300
R-factor	0.153
Rwork	0.152
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k0d
RMSD bond length	0.018
RMSD bond angle	1.981
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.430	54.430
High resolution limit [Å]	2.300	2.300
Rmerge		0.114
Number of reflections	1330
<I/σ(I)>		3.1
Completeness [%]	98.9	98.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			CNG-ETPP(K+) crystals grown in 100mM MES pH 6.5, 60-66% (w/v) MPD, 100mM Glycine. Soaking overnight in 70% MPD, 10mM DM, 100mM Hepes pH 7.5 and 100mM CsCl, VAPOR DIFFUSION, HANGING DROP