5YRT

Diol dehydratase, AdoCbl/substrate-free, anaerobically-prepared crystal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	72.687, 95.459, 114.567
Unit cell angles	80.78, 87.58, 81.10

Refinement procedure

Resolution	47.000 - 1.700
R-factor	0.1498
Rwork	0.149
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iwb
RMSD bond length	0.006
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.058	0.648
Rmeas	0.082	0.917
Number of reflections	313887	24404
<I/σ(I)>	8.33	1.06
Completeness [%]	94.2	90.3
Redundancy	1.8	1.8
CC(1/2)	0.997	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	10.7% (w/v) PEG 3000, 8.6% (w/v) PEG 2000 MME, 50mM Tris pH 7.6