5YSH

Diol dehydratase - alpha/T172A mutant complexed with AdoCbl, aerobically-prepared crystal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	70.330, 110.490, 115.480
Unit cell angles	92.69, 95.97, 105.44

Refinement procedure

Resolution	49.000 - 1.900
R-factor	0.1637
Rwork	0.164
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iwb
RMSD bond length	0.007
RMSD bond angle	1.085
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]	49.000	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.107	0.882
Rmeas	0.116	0.963
Number of reflections	260267	18289
<I/σ(I)>	11	2.38
Completeness [%]	98.7	93.8
Redundancy	6.3	6.2
CC(1/2)		0.721

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