Experiment: 1W0K

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1BMF	PDB CODE 1BMF, NATIVE BOVINE MITOCHONDRIAL F1- ATPASE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.2		CRYSTALS WERE GROWN IN THE PRESENCE OF AZIDE, A KNOWN INHIBITOR, BUT THIS HAS NOT BEEN LOCATED IN THE STRUCTURE., pH 8.20

Crystal Properties
Matthews coefficient	Solvent content
3.03	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		1996-09-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	2.85	25.4	93.3	0.063	14.3	2.6		93001

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	2.85	3	96.2		0.189	6.1	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 CODE 1BMF, NATIVE BOVINE MITOCHONDRIAL F1- ATPASE	2.85	20	88256	4471	92.8	0.225	0.222	0.278	RANDOM	62.48

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]
-3.24			-4.37		7.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.062
r_scangle_it	1.383
r_angle_refined_deg	1.022
r_mcangle_it	0.76
r_scbond_it	0.74
r_mcbond_it	0.411
r_symmetry_hbond_refined	0.29
r_nbd_refined	0.19
r_symmetry_vdw_refined	0.179
r_xyhbond_nbd_refined	0.127

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.062
r_scangle_it	1.383
r_angle_refined_deg	1.022
r_mcangle_it	0.76
r_scbond_it	0.74
r_mcbond_it	0.411
r_symmetry_hbond_refined	0.29
r_nbd_refined	0.19
r_symmetry_vdw_refined	0.179
r_xyhbond_nbd_refined	0.127
r_chiral_restr	0.067
r_bond_refined_d	0.007
r_gen_planes_refined	0.002
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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