5UA0

Dimeric crystal structure of HTPA reductase from arabidopsis thaliana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	110
Detector technology	CCD
Collection date	2015-06-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	124.549, 80.620, 92.790
Unit cell angles	90.00, 95.84, 90.00

Refinement procedure

Resolution	61.950 - 2.300
R-factor	0.2277
Rwork	0.226
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u5i
RMSD bond length	0.012
RMSD bond angle	1.455
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.950	61.950	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.106	0.024	1.836
Rmeas	0.114
Rpim	0.042
Total number of observations	300898
Number of reflections	40722
<I/σ(I)>	13.6
Completeness [%]	100.0	99	99.8
Redundancy	7.4	6.5	7.2
CC(1/2)	0.999	1.000	0.499

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	1.6 M (NH4)2SO4