5NON

Structure of truncated Norcoclaurine Synthase from Thalictrum flavum with product mimic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 2 21 21
Unit cell lengths	38.310, 110.218, 136.902
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.000 - 1.850
R-factor	0.1888
Rwork	0.187
R-free	0.22351
RMSD bond length	0.032
RMSD bond angle	2.793
Data reduction software	DIALS (1.1.3)
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.850	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.090	1.009
Rpim	0.032	0.350
Number of reflections	50659	3072
<I/σ(I)>	11.2	1.8
Completeness [%]	100.0	100
Redundancy	8.5	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	10% W/V POLYETHYLENE GLYCOL 1000, 10% REMARK 280 W/V POLYETHYLENE GLYCOL 8000 20 MM TRIS, 50 MM NACL, PH 7.5, PH REMARK 280 8.5, 10 mM Ligand