8V8P

Sorghum Chalcone Isomerase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	92.453, 127.825, 95.311
Unit cell angles	90.00, 116.27, 90.00

Refinement procedure

Resolution	46.200 - 3.180
R-factor	0.2202
Rwork	0.217
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.605
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	3.230
High resolution limit [Å]	3.180	8.620	3.180
Rmerge	0.197	0.060	0.605
Rmeas	0.235	0.070	0.730
Rpim	0.126	0.036	0.404
Total number of observations	112827
Number of reflections	33493	1734	1636
<I/σ(I)>	3.1
Completeness [%]	99.9	99.8	99.5
Redundancy	3.4	3.7	3.1
CC(1/2)	0.951	0.993	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	25% PEG 1500