3L0P

Crystal structures of Iron containing Adenylate kinase from Desulfovibrio gigas

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Detector technology	CCD
Collection date	2008-06-28
Detector	ADSC QUANTUM 4
Wavelength(s)	1.7266
Spacegroup name	I 2 2 2
Unit cell lengths	38.800, 119.160, 146.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.250 - 3.000
R-factor	0.189
Rwork	0.186
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.817
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	DM (6.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.495	59.580	3.170
High resolution limit [Å]	3.000	9.500	3.000
Rmerge	0.078	0.043	0.246
Rmeas	0.099	0.060	0.320
Rpim	0.048	0.030	0.160
Total number of observations	25156	840	3637
Number of reflections	6444
<I/σ(I)>	15	32.1	5.1
Completeness [%]	91.3	85.3	92
Redundancy	3.9	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	0.2M tartrate Na/K, 0.1M MES (pH 6.5), 20% PEG 2000, VAPOR DIFFUSION, HANGING DROP, temperature 277K