Experiment: 1H8H

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1E1Q	PDB CODE 1E1Q, BOVINE MITOCHONDRIAL F1-ATPASE AT 100K

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		CRYSTALS WERE GROWN IN THE PRESENCE OF AZIDE, A KNOWN INHIBITOR, BUT THIS HAS NOT BEEN LOCATED IN THE STRUCTURE., pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
2.97	54

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		1997-09-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

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	2.88	37.27	95.8	0.063	13.5	2.5		90077			62.2

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	2.87	3.07	90.4		0.166	7.3	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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB CODE 1E1Q, BOVINE MITOCHONDRIAL F1-ATPASE AT 100K	2.9	20	85461	4375	92	0.236	0.292	RANDOM	45.3

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
p_transverse_tor	32.4
p_staggered_tor	18
p_scangle_it	6.7
p_scbond_it	4.9
p_planar_tor	3.2
p_mcangle_it	3
p_mcbond_it	1.8
p_multtor_nbd	0.23
p_singtor_nbd	0.2
p_xyhbond_nbd	0.18

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.4
p_staggered_tor	18
p_scangle_it	6.7
p_scbond_it	4.9
p_planar_tor	3.2
p_mcangle_it	3
p_mcbond_it	1.8
p_multtor_nbd	0.23
p_singtor_nbd	0.2
p_xyhbond_nbd	0.18
p_hb_or_metal_coord	0.149
p_chiral_restr	0.12
p_planar_d	0.036
p_angle_d	0.026
p_plane_restr	0.02
p_bond_d	0.01
p_angle_deg
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor