5JPC

Joint X-ray/neutron structure of MTAN complex with Formycin A

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ORNL High Flux Isotope Reactor BEAMLINE CG4D
Synchrotron site	ORNL High Flux Isotope Reactor
Beamline	CG4D
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	2015-05-16
Detector	BIODIFF
Wavelength(s)	2.8-4.5
Spacegroup name	P 32 2 1
Unit cell lengths	83.189, 83.189, 67.633
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.020 - 2.500
Rwork	0.282
R-free	0.26600
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.450
High resolution limit [Å]	2.500	2.200
Rmerge		0.667
Number of reflections	7143
<I/σ(I)>	2.6	2.3
Completeness [%]	74.5	100
Redundancy	3.5	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	276.15	100 mM HEPES, pH 7.5, 15-20% w/v PEG550, 95 mM magnesium chloride hexahydrate
1	EVAPORATION	7.5	276.15	100 mM HEPES, pH 7.5, 15-20% w/v PEG550, 95 mM magnesium chloride hexahydrate