7XZR

Crystal structure of TNIK-AMPPNP-thiopeptide TP15 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	2021-12-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.99999
Spacegroup name	P 1 21 1
Unit cell lengths	53.110, 167.650, 53.710
Unit cell angles	90.00, 108.50, 90.00

Refinement procedure

Resolution	43.340 - 2.260
R-factor	0.184
Rwork	0.182
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ra7
RMSD bond length	0.009
RMSD bond angle	1.022
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.340	2.340
High resolution limit [Å]	2.260	2.260
Number of reflections	41561	4174
<I/σ(I)>	11
Completeness [%]	99.9
Redundancy	45.3
CC(1/2)	0.998	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	ammonium acetate, MgSO4, Hepes-Na, PEG smear medium