6P8C

2,5-diamino-6-(ribosylamino)-4(3H)-pyrimidinone 5'-phosphate reductase (MthRED) from Methanothermobacter thermautotrophicus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	56.921, 89.597, 107.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.981 - 2.070
R-factor	0.17317
Rwork	0.171
R-free	0.22168
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2azn
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.698	45.938	2.180
High resolution limit [Å]	2.070	6.550	2.070
Rmerge		0.041	0.684
Rmeas	0.112	0.046	0.763
Rpim	0.049	0.022	0.332
Total number of observations	179331	5813	25994
Number of reflections	34024	1205	4865
<I/σ(I)>	10.1	22.2	2.5
Completeness [%]	99.8	99.5	99.4
Redundancy	5.3	4.8	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	294	0.2 M magnesium chloride, 10% (w/v) PEG 8000, 0.1 M Na-Cacodylate pH 6.8