9DTH

Tyr-His linked F33Y CuBMb

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-29
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	33.886, 31.407, 70.669
Unit cell angles	90.00, 102.54, 90.00

Refinement procedure

Resolution	33.080 - 1.800
R-factor	0.2078
Rwork	0.207
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.319
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.080	1.865
High resolution limit [Å]	1.800	1.800
Rmerge	0.086
Rmeas	0.103
Rpim	0.056
Number of reflections	13045	1101
<I/σ(I)>	11.85
Completeness [%]	94.7
Redundancy	3.5
CC(1/2)	0.985	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	F33YCuBMb (2.2 mM) in 20 mM tris(hydroxymethyl)aminomethane (tris) pH 8 (pH adjusted H2SO4), was mixed 1:1 with well buffer (0.2 M sodium acetate, 0.1 M tris hydrochloride pH 8.5, with 30% polyethylene glycol 4000) using the hanging drop method, with 300 uL well buffer in the well of the crystallization tray, VAPOR DIFFUSION, HANGING DROP, temperature 277K