2G5W

X-ray crystal structure of Arabidopsis thaliana 12-oxophytodienoate reductase isoform 3 (AtOPR3) in complex with 8-iso prostaglandin A1 and its cofactor, flavin mononucleotide.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2005-08-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98244
Spacegroup name	P 21 21 21
Unit cell lengths	79.702, 86.608, 123.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.834 - 2.576
R-factor	0.20512
Rwork	0.202
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q45
RMSD bond length	0.006
RMSD bond angle	0.977
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.670
High resolution limit [Å]	2.580	5.560	2.580
Rmerge	0.157	0.095	0.366
Number of reflections	22750
<I/σ(I)>	9.549		3.423
Completeness [%]	82.0	100	50
Redundancy	6.1	6.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PROTEIN SOLUTION (10 MG/ML PROTEIN, 0.10 M SODIUM CHLORIDE, 0.0003 M TECP, 0.010 M MES, pH 6.0) MIXED IN A 1:1 RATIO WITH THE WELL SOLUTION (8.75-10.0% MEPEG 5000, 0.275-0.350 M GLYCINE, 0.10 M TRIETHANOLAMINE pH 8.0), vapor diffusion, hanging drop, temperature 293K