4A8V

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4A80	PDB ENTRY 4A80

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		pH 7

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.31

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	CCD	MARMOSAIC 225 mm CCD	MIRRORS	2010-08-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1		BESSY	14.1

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	1.23	28.24	98.3	0.08	11.5	3.6		39178

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	1.23	1.3	88.8		0.15	5.3	2.5

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 4A80	1.23	38.01	37186	1971	98.18	0.13657	0.13471	0.17094	RANDOM	12.06

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]
1.44		-0.06	0.3		-1.75

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	45.998
r_dihedral_angle_2_deg	37.023
r_dihedral_angle_4_deg	33.62
r_scangle_it	18.098
r_scbond_it	13.117
r_dihedral_angle_3_deg	12.931
r_sphericity_bonded	11.983
r_mcangle_it	10.353
r_mcbond_it	7.945
r_mcbond_other	7.479

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	45.998
r_dihedral_angle_2_deg	37.023
r_dihedral_angle_4_deg	33.62
r_scangle_it	18.098
r_scbond_it	13.117
r_dihedral_angle_3_deg	12.931
r_sphericity_bonded	11.983
r_mcangle_it	10.353
r_mcbond_it	7.945
r_mcbond_other	7.479
r_dihedral_angle_1_deg	5.58
r_rigid_bond_restr	3.599
r_angle_refined_deg	1.751
r_angle_other_deg	0.95
r_symmetry_vdw_refined	0.282
r_nbd_refined	0.249
r_xyhbond_nbd_refined	0.234
r_nbd_other	0.195
r_nbtor_refined	0.185
r_symmetry_vdw_other	0.174
r_symmetry_hbond_refined	0.145
r_chiral_restr	0.103
r_nbtor_other	0.09
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other