8V8L

Switchgrass Chalcone Isomerase

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	2023-11-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	139.090, 46.521, 59.054
Unit cell angles	90.00, 106.37, 90.00

Refinement procedure

Resolution	36.390 - 1.740
R-factor	0.1984
Rwork	0.196
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.741
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	2.030
High resolution limit [Å]	1.740	5.430	2.000
Rmerge	0.070	0.045	0.596
Rmeas	0.084	0.054	0.742
Rpim	0.046	0.030	0.435
Number of reflections	36980	1264	999
<I/σ(I)>	6.7
Completeness [%]	98.2	99.8	84.2
Redundancy	3.1	3.2	2.3
CC(1/2)	0.990	0.996	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	magnesium chloride, Tris-HCl, PEG 4000