Experiment: 2HP3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2HP0	PDB entry 2HP0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.2	298	22 % PEG 3350, 0.2M ammonium sulphate, 0.1M Bis-Tris propane, pH 7.2, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.84

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	MAR CCD 165 mm		2005-04-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711	1.0628	MAX II	I711

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	23	97.6	0.069	14.3		92811	92811

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.7	1.79	84.5		0.29	3.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MIR	THROUGHOUT	PDB entry 2HP0	1.71	23	93881	92783	4680	98.78	0.15893	0.15893	0.15718	0.19155	RANDOM	13.324

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]
0.13		-0.24	0.91		-1.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.491
r_dihedral_angle_4_deg	15.286
r_dihedral_angle_3_deg	12.391
r_dihedral_angle_1_deg	5.57
r_scangle_it	2.803
r_scbond_it	1.921
r_angle_refined_deg	1.364
r_mcangle_it	1.102
r_mcbond_it	0.932
r_angle_other_deg	0.828

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.491
r_dihedral_angle_4_deg	15.286
r_dihedral_angle_3_deg	12.391
r_dihedral_angle_1_deg	5.57
r_scangle_it	2.803
r_scbond_it	1.921
r_angle_refined_deg	1.364
r_mcangle_it	1.102
r_mcbond_it	0.932
r_angle_other_deg	0.828
r_symmetry_vdw_other	0.234
r_nbd_refined	0.216
r_mcbond_other	0.208
r_symmetry_vdw_refined	0.185
r_nbd_other	0.184
r_nbtor_refined	0.178
r_symmetry_hbond_refined	0.138
r_xyhbond_nbd_refined	0.134
r_nbtor_other	0.087
r_chiral_restr	0.081
r_bond_refined_d	0.013
r_xyhbond_nbd_other	0.008
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded