9LX4

Crystal structure of the de novo designed protein ZZ4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-05
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	57.350, 58.295, 67.318
Unit cell angles	90.00, 112.08, 90.00

Refinement procedure

Resolution	31.190 - 2.030
R-factor	0.2256
Rwork	0.223
R-free	0.28960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.088
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PARROT
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.380	2.140
High resolution limit [Å]	2.030	2.030
Number of reflections	26925	3895
<I/σ(I)>	6.4
Completeness [%]	100.0
Redundancy	4.1
CC(1/2)	0.993	0.501

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	PEG 400, magnesium chloride, potassium chloride, sodium citrate