4ED4

Crystal structure of IspE (4-diphosphocytidyl-2-C-methyl-D-erythritol kinase) from Mycobacterium abcessus, bound to 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	2012-03-23
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	P 21 2 21
Unit cell lengths	46.450, 53.360, 109.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.738 - 1.750
R-factor	0.169
Rwork	0.166
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dxl
RMSD bond length	0.016
RMSD bond angle	1.535
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]	42.738	42.738	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.047	0.031	0.143
Number of reflections	26899	372	1736
<I/σ(I)>	31.98	57.5	10.8
Completeness [%]	95.7	99.7	84.2
Redundancy	9.2		5.85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	Internal tracking number 231560F1, CSHT screen condition F1: 0.2 M ammonium sulfate, 0.1 M sodium acetate trihydrate, pH 4.6, 30% PEG2000 MME, 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 ATP, 2 mM EBSI1799, cryoprotectant: Al's oil, VAPOR DIFFUSION, SITTING DROP, temperature 290K