8V8N

Switchgrass Chalcone Synthase C170S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	55.757, 61.722, 204.087
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.330 - 2.120
R-factor	0.2096
Rwork	0.209
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.524
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.160
High resolution limit [Å]	2.120	5.750	2.120
Rmerge	0.138	0.064	0.432
Rmeas	0.164	0.075	0.519
Rpim	0.085	0.039	0.280
Number of reflections	148323	2131	1528
<I/σ(I)>	3.6
Completeness [%]	95.3	94.8	77.7
Redundancy	3.5	3.7	2.7
CC(1/2)	0.979	0.988	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M Potassium Sodium Tartrate, 20% PEG 3350