Experiment: 3A6O

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.86	56.96

Symmetry
Space Group	P 21 21 21

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			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-6A		Photon Factory	BL-6A

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	2.8	38.81		0.084			35055	35055			70.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.8

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.8	38.81	35055	3455	100	0.16402	0.15706	0.23106	RANDOM	25.796

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]
1.83			-0.9		-0.93

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.741
r_dihedral_angle_4_deg	21.544
r_dihedral_angle_3_deg	19.89
r_dihedral_angle_1_deg	7.139
r_scangle_it	5.111
r_scbond_it	3.304
r_angle_refined_deg	2.493
r_mcangle_it	2.198
r_mcbond_it	1.298
r_nbtor_refined	0.338

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.741
r_dihedral_angle_4_deg	21.544
r_dihedral_angle_3_deg	19.89
r_dihedral_angle_1_deg	7.139
r_scangle_it	5.111
r_scbond_it	3.304
r_angle_refined_deg	2.493
r_mcangle_it	2.198
r_mcbond_it	1.298
r_nbtor_refined	0.338
r_symmetry_hbond_refined	0.303
r_symmetry_vdw_refined	0.276
r_nbd_refined	0.266
r_xyhbond_nbd_refined	0.198
r_chiral_restr	0.153
r_metal_ion_refined	0.146
r_bond_refined_d	0.029
r_gen_planes_refined	0.01
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_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