8W90

crystal structure of CD4-D1D2 with Nb457

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	2021-11-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	47.082, 141.978, 81.662
Unit cell angles	90.00, 97.93, 90.00

Refinement procedure

Resolution	24.250 - 1.810
Rwork	0.186
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1CDH/5LHR
RMSD bond angle	0.752
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (dev_3942)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.840
High resolution limit [Å]	1.810	1.810
Rmeas	0.070
Number of reflections	96019	4708
<I/σ(I)>	25.7
Completeness [%]	99.3
Redundancy	6.5
CC(1/2)		0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.1 M sodium cacodylate trihydrate pH 6.8, 1.4 M sodium acetate trihydrate