4V27

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4AD1	PDB ENTRY 4AD1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.4		2.8 M SODIUM ACETATE PH 6.4

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.3

Symmetry
Space Group	I 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	IMAGE PLATE	MAR scanner 345 mm plate		2011-06-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

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	1.9	39.4	100	0.05	23.2	6.1		30894		-3.7

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)
1	1.9	2	100		0.2	8.2	5.9

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	PDB ENTRY 4AD1	1.9	38.28	29317	1558	99.93	0.15245	0.1506	0.18807	RANDOM	17.173

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]
0.28			0.28		-0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.636
r_dihedral_angle_4_deg	14.999
r_dihedral_angle_3_deg	13.524
r_dihedral_angle_1_deg	5.911
r_mcangle_it	1.475
r_angle_refined_deg	1.175
r_mcbond_it	0.876
r_nbtor_refined	0.314
r_symmetry_vdw_refined	0.221
r_nbd_refined	0.219

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.636
r_dihedral_angle_4_deg	14.999
r_dihedral_angle_3_deg	13.524
r_dihedral_angle_1_deg	5.911
r_mcangle_it	1.475
r_angle_refined_deg	1.175
r_mcbond_it	0.876
r_nbtor_refined	0.314
r_symmetry_vdw_refined	0.221
r_nbd_refined	0.219
r_symmetry_hbond_refined	0.173
r_xyhbond_nbd_refined	0.108
r_chiral_restr	0.089
r_bond_refined_d	0.009
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_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded