7XUQ

Crystal structure of Tpe3.0 complexed with N-Boc-3-alkenylindole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 32 1 2
Unit cell lengths	68.764, 68.764, 60.386
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.551 - 2.500
R-factor	0.2194
Rwork	0.218
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f8f
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.551	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.139	1.955
Rmeas	0.143	2.001
Rpim	0.032	0.428
Number of reflections	5745	640
<I/σ(I)>	16.4	2
Completeness [%]	99.3	99.5
Redundancy	20.1	21.2
CC(1/2)	0.998	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291.15	0.2 M MgCl2, 0.1 M Tris-HCl, pH 8.5, 25% (w/v) PEG3350