Experiment: 2JHF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HEU	PDB ENTRY 1HEU

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				DIALYSIS 30 MM TRIS/HCL PH 8.2 25 % MPD

Crystal Properties
Matthews coefficient	Solvent content
2.2	45

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	IMAGE PLATE	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B		EMBL/DESY, HAMBURG	BW7B

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	25	80	0.04	16.7	1.7		323884

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	1.03	67.5		0.44	1.4	1.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 1HEU	1	20	322228	1613	79.9	0.125	0.125	0.152	RANDOM	12.8

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]
0.37	1.49	0.15	-0.01	-0.05	-1.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.009
r_dihedral_angle_4_deg	14.658
r_dihedral_angle_3_deg	12.66
r_dihedral_angle_1_deg	6.292
r_scangle_it	5.46
r_scbond_it	4.34
r_angle_other_deg	3.29
r_mcbond_it	3.136
r_mcangle_it	3.131
r_angle_refined_deg	2.207

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.009
r_dihedral_angle_4_deg	14.658
r_dihedral_angle_3_deg	12.66
r_dihedral_angle_1_deg	6.292
r_scangle_it	5.46
r_scbond_it	4.34
r_angle_other_deg	3.29
r_mcbond_it	3.136
r_mcangle_it	3.131
r_angle_refined_deg	2.207
r_chiral_restr	0.305
r_nbd_refined	0.243
r_symmetry_hbond_refined	0.243
r_symmetry_vdw_refined	0.234
r_symmetry_vdw_other	0.226
r_nbd_other	0.225
r_xyhbond_nbd_refined	0.189
r_nbtor_refined	0.164
r_nbtor_other	0.095
r_gen_planes_other	0.032
r_bond_refined_d	0.026
r_gen_planes_refined	0.013
r_bond_other_d
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded