5CCE

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

NEUTRON DIFFRACTION - X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3NM5

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	296	PEG550 MME, 50 mM magnesium chloride hexahydrate, 100 mM HEPES, pH 7

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.53

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 83.189	α = 90
b = 83.189	β = 90
c = 67.633	γ = 120

Symmetry
Space Group	P 32 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	neutron	296	IMAGE PLATE	CUSTOM-MADE		2013-01-15	M	SINGLE WAVELENGTH
2	1	x-ray	296	IMAGE PLATE	RIGAKU RAXIS IV++		2013-01-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	NUCLEAR REACTOR	OTHER	2.66
2	ROTATING ANODE	RIGAKU	1.54

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	R Split (All)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.5	50	97.1	0.1						11.5	3.9		9393
2	1.82	40	94	0.026						43.1	4.4		23011

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	R Split (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.59		0.681						1.7	3.2
2	1.82	1.89		0.496						2.9	4.5

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
neutron diffraction	MOLECULAR REPLACEMENT	2.5	31.79			9655	7859	356	81.4			0.343	0.376		31.49
x-ray diffraction	MOLECULAR REPLACEMENT	1.82	31.79			24544	20253	997	82.5			0.253	0.257		31.49

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
x_torsion_deg	19.7
x_torsion_deg	19.7
x_torsion_impr_deg	14.6
x_torsion_impr_deg	14.6
x_angle_deg	4.4
x_angle_deg	4.4
x_bond_d	0.129
x_bond_d	0.129

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1755
Nucleic Acid Atoms
Solvent Atoms	70
Heterogen Atoms	27

Software

Software
Software Name	Purpose
CNS	refinement
DENZO	data processing
SCALEPACK	data scaling
HKL-3000	data processing
Coot	model building
O	model building
nCNS	refinement

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.