4O96

2.60 Angstrom resolution crystal structure of a protein kinase domain of type III effector NleH2 (ECs1814) from Escherichia coli O157:H7 str. Sakai

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 4 21 2
Unit cell lengths	147.252, 147.252, 83.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.610 - 2.600
R-factor	0.21038
Rwork	0.208
R-free	0.25288
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.669
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.106	0.738
Number of reflections	28323
<I/σ(I)>	14.5	2.1
Completeness [%]	99.2	98.7
Redundancy	6.6	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	Native protein at 10 mg/mL crystallization: 1.6 M NH4 sulphate, 100 mM SPG buffer pH 7.0, 12% glycerol and 1% PEG 2000 MME. cryo conditions: Paratone-N oil , VAPOR DIFFUSION, HANGING DROP, temperature 295K
2