1NBM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		unpublished AlF3-inhibited bovine mitochondrial F1-ATPase structure

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		50MM TRIS-HCL, PH7.5, 200MM SODIUM CHLORIDE, 20MM MAGNESIUM SULPHATE, 1MM EDTA, 0.002% (W/V) PHENYL METHYLSULPHONYL FLUORIDE, 0.02%(W/V) SODIUM AZIDE, 10.5% (W/V) PEG MME 5000, 250UM AMP-PNP AND 5UM ADP.

Crystal Properties
Matthews coefficient	Solvent content
2.8	56

Symmetry
Space Group	P 21 21 21

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	MARRESEARCH		1997-05-12	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	3	20	97.2	0.088	10.1	2.5		70240			54.48

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)
	3	3.16	98		0.304	3.4	2.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	FREE-R	ALUMINUM FLUORIDE INHIBITED FORM OF BOVINE MITOCHONDRIAL F1-ATPASE	3	6	2	66714	3434	90.01	0.207	0.207	0.297	RANDOM	52.67

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
x_dihedral_angle_d	22.17
x_scangle_it	2.5
x_mcangle_it	2
x_scbond_it	2
x_mcbond_it	1.5
x_angle_deg	0.994
x_improper_angle_d	0.95
x_bond_d	0.005
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	22.17
x_scangle_it	2.5
x_mcangle_it	2
x_scbond_it	2
x_mcbond_it	1.5
x_angle_deg	0.994
x_improper_angle_d	0.95
x_bond_d	0.005
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot