9UAB

Crystal structure of the OkaE-M64A mutant with coblat(II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978610
Spacegroup name	P 21 21 21
Unit cell lengths	76.352, 108.026, 134.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.720 - 2.550
R-factor	0.1909
Rwork	0.188
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.495
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.720	2.640
High resolution limit [Å]	2.550	2.550
Rmerge	0.188	0.510
Rmeas	0.199	0.538
Number of reflections	37063	3636
<I/σ(I)>	9.21	3.6
Completeness [%]	99.9
Redundancy	9.5
CC(1/2)	0.990	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	293	0.1 M MES, 0.1 Imidazole; pH 6.1; 0.02 M D-Glucose, 0.02 M D-Mannose; 0.02 M D-Galactose, 0.02 M L-Fucose, 0.02 M D-Xylose, 0.02 M N-Acetyl-D-Glucosamine; 16% PEG 500 MME, 8% PEG 20,000