5CCE

Joint X-ray/neutron structure of wild type MTAN complexed with SRH and adenine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	OTHER
Temperature [K]	296
Detector technology	IMAGE PLATE
Collection date	2013-01-15
Detector	CUSTOM-MADE
Wavelength(s)	2.66
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	31.790 - 2.500
Rwork	0.343
R-free	0.37600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nm5
RMSD bond length	0.129
RMSD bond angle	4.400
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.590	1.890
High resolution limit [Å]	2.500	2.500	1.820
Rmerge	0.100	0.681	0.496
Number of reflections	9393
<I/σ(I)>	11.5	1.7	2.9
Completeness [%]	97.1	94.9	90.8
Redundancy	3.9	3.2	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	296	PEG550 MME, 50 mM magnesium chloride hexahydrate, 100 mM HEPES, pH 7
1	VAPOR DIFFUSION, SITTING DROP	7	296	PEG550 MME, 50 mM magnesium chloride hexahydrate, 100 mM HEPES, pH 7