9DTI

F33Y CuBMb

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	39.139, 32.009, 69.655
Unit cell angles	90.00, 102.72, 90.00

Refinement procedure

Resolution	38.180 - 1.681
R-factor	0.1716
Rwork	0.171
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.059
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]	38.180	1.741
High resolution limit [Å]	1.681	1.681
Rmerge	0.060	0.400
Rmeas	0.072	0.540
Rpim	0.040	0.358
Number of reflections	16635	584
<I/σ(I)>	14	1.66
Completeness [%]	85.3	30.67
Redundancy	3.1	1.9
CC(1/2)	0.996	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	F33Y CuBMb (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