2X66

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2V7J	PDB ENTRY 2V7J

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.4		0.1M BIS-TRIS BUFFER PH 6.4, 10% PEG3350, 0.2M MGSO4

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.8

Symmetry
Space Group	C 1 2 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	RIGAKU CCD	OSMIC MIRRORS	2008-04-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF

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	2.09	26	98.2	0.1	13	2.4		27803		2	26.2

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	2.09	2.14	94		0.42	2.2	2

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 2V7J	2.09	25.58	26371	1429	98.23	0.17809	0.17574	0.22194	RANDOM	13.7

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]
		0.1	-0.73		0.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.475
r_dihedral_angle_4_deg	18.525
r_dihedral_angle_3_deg	13.48
r_dihedral_angle_1_deg	5.232
r_scangle_it	3.542
r_scbond_it	2.107
r_angle_refined_deg	1.32
r_mcangle_it	1.215
r_mcbond_it	0.662
r_chiral_restr	0.089

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.475
r_dihedral_angle_4_deg	18.525
r_dihedral_angle_3_deg	13.48
r_dihedral_angle_1_deg	5.232
r_scangle_it	3.542
r_scbond_it	2.107
r_angle_refined_deg	1.32
r_mcangle_it	1.215
r_mcbond_it	0.662
r_chiral_restr	0.089
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded