7XRL

Diol dehydratase complexed with AdoMeCbl and 1,2-propanediol

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	2013-12-11
Detector	RAYONIX MX300HE
Wavelength(s)	0.9000
Spacegroup name	P 21 21 21
Unit cell lengths	73.718, 117.246, 201.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.720 - 1.750
R-factor	0.1681
Rwork	0.167
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iwb
RMSD bond length	0.006
RMSD bond angle	1.036
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	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.129	0.701
Rmeas	0.141	0.782
Number of reflections	176732	8717
<I/σ(I)>	15.5	2.32
Completeness [%]	99.9	99.8
Redundancy	5.97	5
CC(1/2)	0.997	0.498

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