7F8S

Pennisetum glaucum (Pearl millet) dehydroascorbate reductase (DHAR) with catalytic cysteine (Cy20) in sulphenic and sulfinic acid forms.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-08-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	97.561, 97.561, 109.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.780 - 2.630
R-factor	0.207
Rwork	0.205
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5evo
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	BUSTER (2.10.4 (20-APR-2021))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.680
High resolution limit [Å]	2.630	7.130	2.630
Rmerge	0.151	0.052	0.600
Rmeas	0.157	0.054	0.626
Rpim	0.042	0.015	0.176
Total number of observations	219205
Number of reflections	16093	923	767
<I/σ(I)>	4.3
Completeness [%]	99.1	99	97.8
Redundancy	13.6	12.8	12
CC(1/2)		0.999	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293.15	0.1M Sodium acetate pH 4.6, 2.0M Ammonium sulphate