9XF5

Cycloisomaltooligosaccharide binding protein in complex with cycloisomaltooctaose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	69.330, 78.940, 83.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.180 - 1.600
R-factor	0.1706
Rwork	0.169
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.038
Data reduction software	XDS (VERSION Jun 30, 2024)
Data scaling software	XSCALE (VERSION Jun 30, 2024)
Phasing software	PHASER (1.21.2_5419)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.200
Rmeas	0.206	2.110
Number of reflections	60971	9742
<I/σ(I)>	21.92	2.06
Completeness [%]	99.9	99.7
Redundancy	20	15
CC(1/2)	0.999	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	9.2 mg/mL TdCIBP, 2 mM CI8, 0.1 M NaCl, 50 mM phosphate citrate (pH 4.2), and 10% (w/v) polyethylene glycol 8000