2FMY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6	280	100mM Bis-Tris buffer, 30% polyethyleneglycol 3000, 5% Dioxane, 4.5% Glycerol, pH 6.0, VAPOR DIFFUSION, temperature 280K

Crystal Properties
Matthews coefficient	Solvent content
2.56	52.03

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	CCD	ADSC QUANTUM 4		2005-04-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44B2	1.000	SPring-8	BL44B2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.2	32.365				51329	51245		1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.2	32.33	48681	2563	100	0.2092	0.2072	0.24732	RANDOM	41.895

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]
-2.96		1.89	-1.61		5.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.003
r_dihedral_angle_3_deg	14.907
r_dihedral_angle_4_deg	14.449
r_dihedral_angle_1_deg	5.126
r_scangle_it	1.773
r_angle_refined_deg	1.149
r_scbond_it	1.113
r_mcangle_it	0.746
r_mcbond_it	0.454
r_nbtor_refined	0.295

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.003
r_dihedral_angle_3_deg	14.907
r_dihedral_angle_4_deg	14.449
r_dihedral_angle_1_deg	5.126
r_scangle_it	1.773
r_angle_refined_deg	1.149
r_scbond_it	1.113
r_mcangle_it	0.746
r_mcbond_it	0.454
r_nbtor_refined	0.295
r_nbd_refined	0.192
r_symmetry_vdw_refined	0.162
r_symmetry_hbond_refined	0.145
r_xyhbond_nbd_refined	0.124
r_chiral_restr	0.07
r_bond_refined_d	0.009
r_gen_planes_refined	0.003
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