4Q5H

Shigella Effector Kinase OspG bound to AMPPNP and E2-Ub UbcH7-Ub Conjugate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	77.2
Detector technology	CCD
Collection date	2013-02-13
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	67.416, 84.658, 85.873
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.939 - 1.999
R-factor	0.1922
Rwork	0.190
R-free	0.22780
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4qse
RMSD bond length	0.006
RMSD bond angle	0.989
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.094	0.054
Number of reflections	33962
<I/σ(I)>	11
Completeness [%]	99.9	99.1	100
Redundancy	7.1	6.5	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100mM Hepes 8.2, 15% PEG 4000, 100 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K