Experiment: 3H4V

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1E92	PDB ENTRY 1E92

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	12% PEG 5000, 100MM SODIUM ACETATE, 100MM CALCIUM ACETATE, pH 5.50, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.8	55.5

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	ADSC QUANTUM 4	MIRRORS	2003-09-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.4	30	95.5	0.25	0.12	8.1	2.7		100504		2	27

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)
	2.4	2.49	89.5		0.609	3.1

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 1E92	2.4	30	100504	4985	95.2	0.28	0.276	0.356	RANDOM	23.68

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]
-0.38		-0.39	-0.08		0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.928
r_dihedral_angle_4_deg	20.789
r_dihedral_angle_3_deg	17.559
r_dihedral_angle_1_deg	7.942
r_scangle_it	7.7
r_scbond_it	6.772
r_mcangle_it	5.108
r_mcbond_it	3.27
r_angle_refined_deg	1.852
r_symmetry_hbond_refined	0.495

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.928
r_dihedral_angle_4_deg	20.789
r_dihedral_angle_3_deg	17.559
r_dihedral_angle_1_deg	7.942
r_scangle_it	7.7
r_scbond_it	6.772
r_mcangle_it	5.108
r_mcbond_it	3.27
r_angle_refined_deg	1.852
r_symmetry_hbond_refined	0.495
r_nbtor_refined	0.315
r_symmetry_vdw_refined	0.307
r_nbd_refined	0.258
r_xyhbond_nbd_refined	0.248
r_chiral_restr	0.117
r_bond_refined_d	0.019
r_gen_planes_refined	0.007
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_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded