6JZM

The intermediate forming O-C10 bond formation in AsqJ-catalyzed epoxidation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	74.147, 121.805, 66.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.777 - 1.880
R-factor	0.1746
Rwork	0.171
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.087
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]	30.000	1.950
High resolution limit [Å]	1.880	1.880
Number of reflections	24830	2035
<I/σ(I)>	29.3
Completeness [%]	99.7
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG 1000, Imidazole, calcium acetate