4MUV

M. loti cyclic-nucleotide binding domain mutant displaying inverted ligand selectivity, cyclic-GMP bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9841
Spacegroup name	P 21 21 21
Unit cell lengths	60.051, 61.572, 67.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.990 - 1.250
R-factor	0.1383
Rwork	0.137
R-free	0.17220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cl1
RMSD bond length	0.013
RMSD bond angle	1.556
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.594	42.990	1.290
High resolution limit [Å]	1.220	3.860	1.220
Rmerge		0.011	0.646
Total number of observations		8137	33195
Number of reflections	74662
<I/σ(I)>	20.9	54.2	1.2
Completeness [%]	99.0	93.7	95.8
Redundancy	3.5	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.9 M ammonium sulphate, 0.15 M sodium citrate pH 5.6, 100 mM lithium sulphate, 1.5 mM cGMP , VAPOR DIFFUSION, HANGING DROP, temperature 298K