Experiment: 3HHK

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		298	micro seeding requied, chnage from pH 5.5 to 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.41

Symmetry
Space Group	P 21 21 21

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

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM1A	1.0000	ESRF	BM1A

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	1.7	81.92	87	0.066	0.066	11.3			112795	112795	2

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.7	81.92	107086	5679	87.55	0.22989	0.22886	0.24962	RANDOM	16.834

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]
0.42			0.34		-0.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.247
r_dihedral_angle_3_deg	12.153
r_dihedral_angle_4_deg	11.772
r_dihedral_angle_1_deg	4.625
r_scangle_it	1.19
r_angle_refined_deg	0.939
r_scbond_it	0.734
r_mcangle_it	0.543
r_mcbond_it	0.312
r_nbtor_refined	0.291

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.247
r_dihedral_angle_3_deg	12.153
r_dihedral_angle_4_deg	11.772
r_dihedral_angle_1_deg	4.625
r_scangle_it	1.19
r_angle_refined_deg	0.939
r_scbond_it	0.734
r_mcangle_it	0.543
r_mcbond_it	0.312
r_nbtor_refined	0.291
r_symmetry_vdw_refined	0.176
r_nbd_refined	0.175
r_xyhbond_nbd_refined	0.095
r_symmetry_hbond_refined	0.095
r_chiral_restr	0.059
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
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