6KA2

Crystal structure of a Thebaine synthase from Papaver somniferum in complex with TBN

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	155.080, 43.460, 118.803
Unit cell angles	90.00, 129.40, 90.00

Refinement procedure

Resolution	25.000 - 2.350
R-factor	0.1985
Rwork	0.196
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rej
RMSD bond length	0.009
RMSD bond angle	1.682
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.370
High resolution limit [Å]	2.290	4.920	2.290
Rmerge	0.071	0.030	0.600
Rmeas	0.082	0.035	0.692
Rpim	0.040	0.017	0.341
Total number of observations	112428
Number of reflections	27891	2906	2738
<I/σ(I)>	12.6
Completeness [%]	100.0	99.8	100
Redundancy	4	3.8	4.1
CC(1/2)		0.999	0.842

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