4EMD

Crystal structure of IspE (4-diphosphocytidyl-2-C-methyl-D-erythritol kinase) from Mycobacterium abcessus, bound to CMP and SO4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-29
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	P 21 21 2
Unit cell lengths	46.440, 109.930, 53.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.750
R-factor	0.161
Rwork	0.159
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dxl
RMSD bond length	0.015
RMSD bond angle	1.530
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.062	0.025	0.454
Number of reflections	28123	374	2005
<I/σ(I)>	30.2	88	2.3
Completeness [%]	99.7	99.2	97.4
Redundancy	9.25		2.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	290	Internal tracking number 230821D4, JCSG screen condition D4: 30% PEG8000, acetate, pH 4.5, 200 mM lithium sulfate, MyabA.00725.a.A1 PW30213 at 29.3 mg/mL in 25 mM HEPES, pH 7.0, 500 mM sodium chloride, 2 mM DTT, 0.025% sodium azide, 5% glycerol, 2 mM CDP, 2 mM ATP, 2 mM meso-erythritol, cryoprotectant: 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 290K