5HPQ

Crystal structure of cyclohexadienyl dehydratase from Pseudomonas aeruginosa bound to acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-30
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	H 3
Unit cell lengths	124.890, 124.890, 40.630
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.050 - 2.050
R-factor	0.17913
Rwork	0.176
R-free	0.24099
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kbr
RMSD bond length	0.016
RMSD bond angle	1.781
Data reduction software	iMOSFLM (7.0.9)
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.030	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.110	0.579
Number of reflections	14471
<I/σ(I)>	8.3	1.6
Completeness [%]	97.9	82.3
Redundancy	4.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	291	1 uL 10 mg/mL protein (20 mM TRIS pH 8.0, 100 mM NaCl, 0.5 mM DTT, 10% glycerol) + 1 uL 18% PEG 3350, 0.2 M ammonium acetate, 0.1 M TRIS pH 8.2