8JQF

Structure of CmCBDA in complex with Ni2+ and Glycerol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9798
Spacegroup name	P 1 21 1
Unit cell lengths	67.228, 60.017, 86.635
Unit cell angles	90.00, 110.92, 90.00

Refinement procedure

Resolution	30.670 - 1.850
R-factor	0.1627
Rwork	0.161
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.276
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.186	0.096	1.032
Rmeas	0.206	0.106	1.162
Rpim	0.086	0.044	0.520
Total number of observations	289091
Number of reflections	54006	5574	5164
<I/σ(I)>	4.8
Completeness [%]	97.8	98.4	94.4
Redundancy	5.4	5.6	4.1
CC(1/2)		0.988	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Sodium sulfate, 20% PEG 8000, 10mM NiSO4, 10 mM GlcNAc