2WD8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2C7V	PDB ENTRY 2C7V

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		1.8M NA ACETATE, 0.1M CITRATE BUFFER PH6.0, pH 4.6

Crystal Properties
Matthews coefficient	Solvent content
2.03	39

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 IMAGE PLATE	MIRRORS	2007-08-29	M	SINGLE WAVELENGTH

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

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	2.1	30	84.7	0.09	13.5	2.4		48991

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	2.1	2.18	84.9		0.56	2.4	2.3

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 2C7V	2.1	30	46474	2496	84.41	0.16187	0.15844	0.22622	RANDOM	32.285

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]
-2.74		-1.14	3.38		-1.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.52
r_dihedral_angle_4_deg	18.371
r_dihedral_angle_3_deg	16.289
r_dihedral_angle_1_deg	5.795
r_scangle_it	2.541
r_scbond_it	1.687
r_angle_refined_deg	1.419
r_mcangle_it	1.01
r_mcbond_it	0.615
r_nbtor_refined	0.297

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.52
r_dihedral_angle_4_deg	18.371
r_dihedral_angle_3_deg	16.289
r_dihedral_angle_1_deg	5.795
r_scangle_it	2.541
r_scbond_it	1.687
r_angle_refined_deg	1.419
r_mcangle_it	1.01
r_mcbond_it	0.615
r_nbtor_refined	0.297
r_symmetry_vdw_refined	0.245
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.185
r_symmetry_hbond_refined	0.161
r_chiral_restr	0.086
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
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_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded