Experiment: 3HK0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	310	crystals were grown at 17 C in hanging drops containing equal volumes of protein solution and reservoir buffer (~15% PEG 3350, 0.15 M sodium thiocyanate, and 1 mM dithiothreitol (DTT)), pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 310K

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.38

Symmetry
Space Group	C 1 2 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		2007-09-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4A	0.9798	NSLS	X4A

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	2.6	30	99.6	0.062	0.062	13.8	3.8		16167	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.667	99.4		0.323	0.323	3	3.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.6	30	15264	821	99.59	0.23221	0.22972	0.27689	RANDOM	46.91

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]
-0.1		-0.62	1.26		-1.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.935
r_dihedral_angle_4_deg	18.279
r_dihedral_angle_3_deg	18.158
r_dihedral_angle_1_deg	5.46
r_scangle_it	1.07
r_angle_refined_deg	1.059
r_scbond_it	0.649
r_mcangle_it	0.493
r_nbtor_refined	0.297
r_mcbond_it	0.259

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.935
r_dihedral_angle_4_deg	18.279
r_dihedral_angle_3_deg	18.158
r_dihedral_angle_1_deg	5.46
r_scangle_it	1.07
r_angle_refined_deg	1.059
r_scbond_it	0.649
r_mcangle_it	0.493
r_nbtor_refined	0.297
r_mcbond_it	0.259
r_nbd_refined	0.194
r_symmetry_vdw_refined	0.157
r_xyhbond_nbd_refined	0.122
r_symmetry_hbond_refined	0.073
r_chiral_restr	0.069
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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