5JCL

Structure and catalytic mechanism of monodehydroascorbate reductase, MDHAR, from Oryza sativa L. japonica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97954
Spacegroup name	P 21 21 21
Unit cell lengths	78.249, 85.518, 131.263
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.1846
Rwork	0.182
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h4q
RMSD bond length	0.018
RMSD bond angle	2.048
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.080	0.062	0.784
Rmeas	0.083	0.065	0.816
Rpim	0.023	0.019	0.222
Total number of observations	1090531
Number of reflections	82522
<I/σ(I)>	10.3
Completeness [%]	99.7	95.3	100
Redundancy	13.2	11.4	13.4
CC(1/2)		0.996	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Tris, ammonium acetate, PEG 3350