5YRV

Diol dehydratase, AdoCbl/1,2-propanediol, anaerobically-prepared crystal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-05
Detector	RAYONIX MX-225
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	72.777, 95.666, 114.514
Unit cell angles	80.61, 87.77, 81.25

Refinement procedure

Resolution	44.000 - 1.550
R-factor	0.1555
Rwork	0.155
R-free	0.18130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iwb
RMSD bond length	0.006
RMSD bond angle	1.088
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.000	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.034	0.510
Rmeas	0.049	0.721
Number of reflections	817733	58178
<I/σ(I)>	13.32	1.5
Completeness [%]	93.7	90.1
Redundancy	2	2
CC(1/2)	0.999	0.639

Crystallization Conditions

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