2VHL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1O12	PDB ENTRY 1O12

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				8% PEG 20K (W/V), 8% PEG 550 MME (V/V), 0.1M HEPES PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.83	56.19

Symmetry
Space Group	P 21 21 2

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		2003-05-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	30	97.4	0.09	7.5	2.5		71574		1.5

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	2.07	94.3		0.41	2.36	2.5

Statistics
Diffraction ID	Structure Solution 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	PDB ENTRY 1O12	2.05	21.84	2	65440	3328	97.7	0.208	0.205	0.26	RANDOM	27.03

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]
0.027			-0.009		-0.018

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.508
r_dihedral_angle_4_deg	18.276
r_dihedral_angle_3_deg	16.666
r_dihedral_angle_1_deg	6.641
r_scangle_it	3.773
r_scbond_it	2.473
r_angle_refined_deg	1.665
r_mcangle_it	1.546
r_mcbond_it	0.968
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.508
r_dihedral_angle_4_deg	18.276
r_dihedral_angle_3_deg	16.666
r_dihedral_angle_1_deg	6.641
r_scangle_it	3.773
r_scbond_it	2.473
r_angle_refined_deg	1.665
r_mcangle_it	1.546
r_mcbond_it	0.968
r_nbtor_refined	0.303
r_symmetry_vdw_refined	0.223
r_nbd_refined	0.208
r_xyhbond_nbd_refined	0.189
r_chiral_restr	0.124
r_symmetry_hbond_refined	0.118
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
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_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