7BQ6

Crystal structure of Pennisetum glaucum monodehydroascorbate reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-27
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	I 2 2 2
Unit cell lengths	80.291, 92.090, 122.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.440 - 1.890
R-factor	0.165
Rwork	0.163
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jci
RMSD bond length	0.009
RMSD bond angle	1.000
Phasing software	BALBES (1.0.0)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.440	1.926
High resolution limit [Å]	1.890	1.894
Rmerge	0.120
Rmeas	0.132
Number of reflections	36259	1804
<I/σ(I)>	2.09
Completeness [%]	99.0	99.1
Redundancy	5.4
CC(1/2)	0.997	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293.15	0.2 M Ammonium acetate 0.1 M Sodium citrate tribasic dihydrate 5.6 30 %w/v Polyethylene glycol 4,000