6E3B

STRUCTURE OF Siw14 CATALYTIC CORE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	92.467, 160.487, 360.572
Unit cell angles	90.00, 90.32, 90.00

Refinement procedure

Resolution	14.995 - 2.500
R-factor	0.2429
Rwork	0.230
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q47
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rpim	0.011	0.061
Number of reflections	166746
<I/σ(I)>	11.5	1.9
Completeness [%]	91.3
Redundancy	2.3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.2 M magnesium chloride, 0.1 M HEPES pH 7.5, 17-25% (w/v) PEG3350