7XZQ

Crystal structure of TNIK-thiopeptide TP1 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	93
Detector technology	PIXEL
Collection date	2021-11-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.999990
Spacegroup name	C 2 2 21
Unit cell lengths	53.290, 152.840, 98.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.480 - 2.090
R-factor	0.201
Rwork	0.196
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ra7
RMSD bond length	0.009
RMSD bond angle	0.973
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.480	2.170
High resolution limit [Å]	2.090	2.090
Number of reflections	24396	2401
<I/σ(I)>	12.68
Completeness [%]	99.9
Redundancy	29.9
CC(1/2)	0.998	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Hepes-Na, NaCl, 1,4-butanediol