5JOS

Crystal structure of an ancestral cyclohexadienyl dehydratase, AncCDT-3(P188L).

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	2015-11-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	90.370, 90.370, 101.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 2.100
R-factor	0.17715
Rwork	0.176
R-free	0.20679
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kbr
RMSD bond length	0.021
RMSD bond angle	2.047
Data reduction software	iMOSFLM (1.0.7)
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]	45.190	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.073	0.760
Number of reflections	25229
<I/σ(I)>	19.7	2
Completeness [%]	99.8	98.2
Redundancy	11.8	5
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	1 uL protein (18 mg/mL in 20 mM HEPES pH 7.5, 50 mM NaCl) + 1 uL precipitant (1.2 M sodium citrate, 50 mM TRIS pH 8.0).