6KA3

Crystal structure of a Thebaine synthase from Papaver somniferum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-11
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	153.062, 43.882, 122.646
Unit cell angles	90.00, 127.30, 90.00

Refinement procedure

Resolution	25.058 - 1.951
R-factor	0.1922
Rwork	0.190
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rej
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.058	25.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.124	0.091	0.312
Rmeas	0.137	0.100	0.359
Rpim	0.057	0.041	0.172
Total number of observations	236529
Number of reflections	46703	4912	4151
<I/σ(I)>	11.9
Completeness [%]	98.3	99.9	88.1
Redundancy	5.1	5.8	3
CC(1/2)		0.991	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	2.4M ammonium sulfate, 0.1M Bis-Tris, 8.0% v/v Acetone