8JRL

Crystal structure of P450 TleB with an indole alkaloid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-30
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	40.035, 85.587, 113.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.050 - 2.070
R-factor	0.169
Rwork	0.167
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.888
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]	50.000	2.200
High resolution limit [Å]	2.070	2.070
Rmerge	0.118	0.845
Rmeas	0.131	0.947
Rpim	0.057	0.420
Number of reflections	24096	3760
<I/σ(I)>	11.1	2.6
Completeness [%]	98.5	95.8
Redundancy	4.9	4.7
CC(1/2)	0.996	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1M MES, 1.6M Na/K tartrate, 5% 1,4-dioxane