4MCW

Crystal structure of a HD-GYP domain (a cyclic-di-GMP phosphodiesterase) containing a tri-nuclear metal centre

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-22
Detector	PSI PILATUS 6M
Wavelength(s)	2.03
Spacegroup name	I 2 2 2
Unit cell lengths	69.830, 182.380, 232.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.750 - 2.030
R-factor	0.18863
Rwork	0.187
R-free	0.21278
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.363
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.750	2.100
High resolution limit [Å]	2.030	2.030
Rmerge	0.041	0.560
Number of reflections	95399
<I/σ(I)>	15.6	2.3
Completeness [%]	99.4	98
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.9 M succinate pH 7, 2% PEG 2000, 0.1 M MES pH 6 , VAPOR DIFFUSION, SITTING DROP, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.9 M succinate pH 7, 2% PEG 2000, 0.1 M MES pH 6 , VAPOR DIFFUSION, SITTING DROP, temperature 277K