7YR9

Crystal structure of the immature form of TtPetA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	15
Detector technology	PIXEL
Collection date	2020-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.2825
Spacegroup name	P 1 21 1
Unit cell lengths	32.596, 98.711, 51.052
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	50.000 - 1.700
Rwork	0.204
R-free	0.23410
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE (2.13)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.700	5.060	1.700
Rmerge	0.078	0.047	0.303
Rmeas	0.084	0.050	0.327
Number of reflections	34104	1361	5328
<I/σ(I)>	15.94	36.13	4.72
Completeness [%]	95.7	99.1	92.5
Redundancy	7.09	6.911	7.004
CC(1/2)	0.999	0.999	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.6 M AmS, 20% glycerol, 0.1 M Na-Ac pH 4.6