Experiment: 2V7A

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1FPU	PDB ENTRY 1FPU

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				20% PEG 4000 ,1M HEPES PH 7.0, 0.1 M MGCL2,

Crystal Properties
Matthews coefficient	Solvent content
3.2	61

Symmetry
Space Group	P 62

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD		2005-12-01	M	SINGLE WAVELENGTH

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

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	2.5	30	100	0.08	12	5		29049		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	2.5	2.6	100		0.505	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 1FPU	2.5	30	27517	1476	99.9	0.209	0.207	0.246	RANDOM	33.97

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]
0.59	0.29		0.59		-0.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.781
r_dihedral_angle_3_deg	16.241
r_dihedral_angle_4_deg	14.912
r_dihedral_angle_1_deg	6.596
r_angle_refined_deg	1.58
r_nbtor_refined	0.313
r_nbd_refined	0.207
r_symmetry_vdw_refined	0.186
r_xyhbond_nbd_refined	0.153
r_symmetry_hbond_refined	0.116

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.781
r_dihedral_angle_3_deg	16.241
r_dihedral_angle_4_deg	14.912
r_dihedral_angle_1_deg	6.596
r_angle_refined_deg	1.58
r_nbtor_refined	0.313
r_nbd_refined	0.207
r_symmetry_vdw_refined	0.186
r_xyhbond_nbd_refined	0.153
r_symmetry_hbond_refined	0.116
r_chiral_restr	0.094
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded