Experiment: 2QSU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		Formycin-A complexed structure of A. thaliana MTAN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	NH4Cl, PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
1.95	36.83

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV		2004-11-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU300	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	63.5	94.6	0.081	8.9	3.2		28189			31.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2	2.06	90.7		0.262	4	3.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	Formycin-A complexed structure of A. thaliana MTAN	2	63.5	25315	2851	94.46	0.20341	0.19759	0.25377	RANDOM	27.2

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]
2.22		2.12	-2.33		1.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.776
r_dihedral_angle_3_deg	15.914
r_dihedral_angle_4_deg	13.64
r_dihedral_angle_1_deg	10.017
r_scangle_it	3.27
r_scbond_it	2.238
r_mcangle_it	1.654
r_angle_refined_deg	1.498
r_mcbond_it	1.121
r_nbtor_refined	0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.776
r_dihedral_angle_3_deg	15.914
r_dihedral_angle_4_deg	13.64
r_dihedral_angle_1_deg	10.017
r_scangle_it	3.27
r_scbond_it	2.238
r_mcangle_it	1.654
r_angle_refined_deg	1.498
r_mcbond_it	1.121
r_nbtor_refined	0.31
r_nbd_refined	0.228
r_symmetry_vdw_refined	0.213
r_xyhbond_nbd_refined	0.178
r_symmetry_hbond_refined	0.142
r_chiral_restr	0.106
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded