8FEN

Panicum vigratum Dihydroflavonol 4-reductase complexed with NADP and DHQ

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	CCD
Collection date	2022-06-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	119.059, 119.059, 56.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.650 - 2.550
R-factor	0.2175
Rwork	0.215
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8fem
RMSD bond length	0.005
RMSD bond angle	0.611
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.550	6.920	2.550
Rmerge	0.241	0.063	0.873
Total number of observations	87458
Number of reflections	13283	1286	1173
<I/σ(I)>	3.7
Completeness [%]	98.8	98.8	90.1
Redundancy	3.4	4.2	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M Tris: HCl, pH 8.5 25 % (w/v) PEG 3350