6Z82

Thalictrum flavumn Norcoclaurine synthase point mutant in complex with a transition state analoge

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	62.660, 62.660, 72.645
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.270 - 2.300
R-factor	0.2001
Rwork	0.198
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5non
RMSD bond length	0.012
RMSD bond angle	1.702
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.270	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.035	0.371
Rpim	0.012	0.171
Number of reflections	7696	719
<I/σ(I)>	26.9	3.8
Completeness [%]	99.7	97.9
Redundancy	10.2	9.7
CC(1/2)	1.000	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	25% w/v PEG 1500, 20% glycerol.