2FHQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	0.20M magnesium chloride, 0.1M bis-tris pH 5.5, 25%w/v polyethylene glycol 3350, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.12	41.86

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 315	mirrors	2005-10-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97922	APS	19-ID

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	1.88	50	90.5	0.087	10.7	7.4	20346	19822

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	1.88	1.95	53.4		0.352	2.34	4.8	1184

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.87	26.89	17805	17805	1999	90.28	0.1991	0.1991	0.19284	0.25347	RANDOM	33.104

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]
1.88		2.3	-0.3		0.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.647
r_dihedral_angle_4_deg	22.314
r_dihedral_angle_3_deg	19.529
r_dihedral_angle_1_deg	6.002
r_scangle_it	3.4
r_scbond_it	2.192
r_angle_refined_deg	1.391
r_mcangle_it	1.39
r_mcbond_it	0.918
r_symmetry_vdw_refined	0.273

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.647
r_dihedral_angle_4_deg	22.314
r_dihedral_angle_3_deg	19.529
r_dihedral_angle_1_deg	6.002
r_scangle_it	3.4
r_scbond_it	2.192
r_angle_refined_deg	1.391
r_mcangle_it	1.39
r_mcbond_it	0.918
r_symmetry_vdw_refined	0.273
r_nbd_refined	0.221
r_symmetry_hbond_refined	0.218
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.109
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2113
Nucleic Acid Atoms
Solvent Atoms	225
Heterogen Atoms