4DXL

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-23
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	P 21 21 2
Unit cell lengths	46.590, 110.090, 53.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.562 - 2.000
R-factor	0.196
Rwork	0.193
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pyg
RMSD bond length	0.014
RMSD bond angle	1.567
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		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.073	0.050	0.192
Number of reflections	17719	250	1304
<I/σ(I)>	16.65	30.8	6.4
Completeness [%]	92.3	96.9	93.4
Redundancy	5.3		3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	290	Internal tracking number 230819a2, INDEX screen condition A2: 2 M ammonium sulfate, 0.1 M acetate, pH 4.5, 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: Al's oil, VAPOR DIFFUSION, SITTING DROP, temperature 290K