9VVN

Crystal structure of computationally designed protein VTP-4

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	2024-11-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999990
Spacegroup name	P 21 21 21
Unit cell lengths	35.606, 58.488, 83.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.967 - 1.600
Rwork	0.207
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.003
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.970	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.085	0.996
Number of reflections	23836	1157
<I/σ(I)>	14.9
Completeness [%]	99.9
Redundancy	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.01M NiCl2, 0.1M Tris-HCl pH8.5, 20% w/v Polyethylene glycol Monomethyl ether 2,000