4RV7

Characterization of an essential diadenylate cyclase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-29
Detector	PSI PILATUS 6M
Wavelength(s)	0.77318
Spacegroup name	P 43 21 2
Unit cell lengths	130.680, 130.680, 178.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.864 - 2.800
R-factor	0.2407
Rwork	0.240
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fb5
RMSD bond length	0.004
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.940
High resolution limit [Å]	2.800	17.000	2.800
Rmerge	0.051	0.016	0.681
Number of reflections	38360	190	5240
<I/σ(I)>	24.42	70	2.74
Completeness [%]	99.0	86.8	99.7
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	6-16 % 1,6 Hexanediol, 2 mM Spermine, 20 mM MgCl2, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K