3QDF

Crystal structure of 2-hydroxyhepta-2,4-diene-1,7-dioate isomerase from Mycobacterium marinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 21 21 21
Unit cell lengths	47.700, 104.930, 136.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.185
Rwork	0.183
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dfu molecule A protein only
RMSD bond length	0.013
RMSD bond angle	1.377
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.076	0.019	0.461
Number of reflections	21732	256	1467
<I/σ(I)>	14.42	53.4	2.9
Completeness [%]	98.5	86.2	91.9
Redundancy	4.2		2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	MymaA.00471.a.A1 PW30262 at 26.1 mg/mL against PACT screen condition A12, 10 mM ZnCl2, 0.1 M NaOAc pH 5.0, 20% PEG 6000 and cryo-protected with 25% ethylene glycol, crystal tracking ID 218461a12, VAPOR DIFFUSION, SITTING DROP, temperature 289K