2C4A

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7NN9	PDB ENTRY 7NN9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.8		PROTEIN WAS CRYSTALLISED FROM 1.9M POTASSIUM PHOSPHATE PH 6.8, THEN SOAKED FOR 3 HOURS IN 30 MM NEU5AC

Crystal Properties
Matthews coefficient	Solvent content
2.94	58.22

Symmetry
Space Group	I 4 3 2

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	MAR scanner 345 mm plate	CONFOCAL OSMIC BLUE	2004-06-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200H

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	2.15	38.66	100	0.12	5.5	9.9		27874			16.57

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	2.15	2.21	100		0.27	2.8	9.4

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 7NN9	2.15	30.1	26444	1401	99.9	0.16	0.158	0.205	RANDOM	12.2

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.305
r_dihedral_angle_4_deg	18.688
r_dihedral_angle_3_deg	13.154
r_dihedral_angle_1_deg	7.647
r_scangle_it	2.911
r_scbond_it	1.98
r_angle_refined_deg	1.602
r_mcangle_it	1.057
r_mcbond_it	0.689
r_nbtor_refined	0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.305
r_dihedral_angle_4_deg	18.688
r_dihedral_angle_3_deg	13.154
r_dihedral_angle_1_deg	7.647
r_scangle_it	2.911
r_scbond_it	1.98
r_angle_refined_deg	1.602
r_mcangle_it	1.057
r_mcbond_it	0.689
r_nbtor_refined	0.31
r_nbd_refined	0.287
r_symmetry_vdw_refined	0.19
r_xyhbond_nbd_refined	0.141
r_chiral_restr	0.111
r_symmetry_hbond_refined	0.092
r_bond_refined_d	0.017
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_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded