7XRK

Diol dehydratase complexed with AdoMeCbl

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-20
Detector	RAYONIX MX225HE
Wavelength(s)	0.9000
Spacegroup name	P 21 21 21
Unit cell lengths	72.313, 111.564, 197.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.070 - 2.300
R-factor	0.1667
Rwork	0.165
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iwb
RMSD bond length	0.004
RMSD bond angle	0.949
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.133	0.502
Rmeas	0.143	0.556
Number of reflections	71587	3279
<I/σ(I)>	16.33	2.69
Completeness [%]	99.5	91.9
Redundancy	7.1	5
CC(1/2)	0.999	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	25% (w/v) PEG6000, 50 mM HEPES pH 8.0, 0.2 M ammonium sulfate