7KMW

Crystal structure of IspD from Mycobacterium paratuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-07
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	194.130, 45.620, 121.560
Unit cell angles	90.00, 126.75, 90.00

Refinement procedure

Resolution	43.780 - 2.350
R-factor	0.1827
Rwork	0.180
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q80
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19rc2-4022)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.780	2.410
High resolution limit [Å]	2.350	2.350
Number of reflections	36103	2679
<I/σ(I)>	9.85	2.13
Completeness [%]	99.4	99.9
Redundancy	4.1725	4.229
CC(1/2)	0.996	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Protein at 17.55 mg/ml with 7 mM each MgCl2 and HGN-0372 was combined 1:1 with 0.2 M MgCl2, 0.1 M Bis-Tris: HCl, pH 6.5, and 25% (w/v) PEG 3350 (MCSG-1 B4). Puck gkq9-5. Harvested with 15% EG.