Experiment: 2HUB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		In-house structure

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	Microbatch, Douglas Instrument robot	7.5	293	0.1 M HEPES-Na pH 7.5, 0.8M Potassium Sodium Tartrate tetrahydrate, Microbatch, Douglas Instrument robot, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.85	33.44

Symmetry
Space Group	P 43 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 QUANTUM 210	Mirrors	2005-12-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.9737	ESRF	ID29

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	1.201	54.31	98.2	0.054	0.054	16.8	6.2	33587	33587		-3	10.95

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)
	1.201	1.22	74.3		0.475	0.419	2.1	2.7	1242

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	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	MAD	THROUGHOUT	In-house structure	1.201	54.31	-3	33538	33538	1688	98.38	0.138	0.138	0.137	0.173	RANDOM	11.052

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]
-1.12			-1.12		2.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.808
r_dihedral_angle_4_deg	23.904
r_sphericity_free	14.246
r_dihedral_angle_3_deg	11.511
r_sphericity_bonded	8.756
r_scangle_it	6.77
r_dihedral_angle_1_deg	5.976
r_scbond_it	5.48
r_mcangle_it	4.055
r_mcbond_other	3.411

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.808
r_dihedral_angle_4_deg	23.904
r_sphericity_free	14.246
r_dihedral_angle_3_deg	11.511
r_sphericity_bonded	8.756
r_scangle_it	6.77
r_dihedral_angle_1_deg	5.976
r_scbond_it	5.48
r_mcangle_it	4.055
r_mcbond_other	3.411
r_mcbond_it	3.298
r_rigid_bond_restr	3.015
r_angle_refined_deg	1.697
r_angle_other_deg	1.185
r_symmetry_vdw_other	0.291
r_xyhbond_nbd_refined	0.263
r_nbd_refined	0.25
r_symmetry_hbond_refined	0.218
r_nbd_other	0.215
r_symmetry_vdw_refined	0.188
r_nbtor_refined	0.185
r_chiral_restr	0.11
r_nbtor_other	0.089
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001