6TTM

Hyoscyamine 6-hydroxylase in complex with N-oxalylglycine and hyoscyamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	68.536, 70.780, 78.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.240 - 1.910
R-factor	0.1612
Rwork	0.159
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gp6
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MoRDa
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.940
High resolution limit [Å]	1.910	1.910
Rmerge	0.038	0.344
Rmeas	0.043	0.392
Number of reflections	29418	1324
<I/σ(I)>	25.1	1.971
Completeness [%]	96.9	90.4
Redundancy	3.9
CC(1/2)	0.998	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein sample: 20 mg/ml H6H in water, 100 mM N-oxalylglycine, 10 mM hyoscyamine. Mother liquor: 100 mM strontium chloride, 180 mM sodium formate, 21% PEG 3350.