2ZHX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	10%(w/v) PEG 8000 and 0.2M NaCl in 0.1M phosphate buffer pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.96

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	IMAGE PLATE	MAR scanner 345 mm plate		2006-03-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	3.1	30	97.2	0.149	8.2	2.8	45064	43788	1

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	3.1	3.21	91.8		0.421	2.4

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1UGH, 1UUG and 1UDI	3.1	30	45064	41560	2228	97.17	0.23581	0.23367	0.27638	RANDOM	58.364

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]
-2.91		-3.05	6.61		-5.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.33
r_dihedral_angle_4_deg	20.063
r_dihedral_angle_3_deg	17.961
r_mcangle_it	10.906
r_mcbond_it	8.302
r_dihedral_angle_1_deg	6.003
r_scangle_it	1.936
r_angle_refined_deg	1.435
r_scbond_it	1.1
r_nbtor_refined	0.321

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.33
r_dihedral_angle_4_deg	20.063
r_dihedral_angle_3_deg	17.961
r_mcangle_it	10.906
r_mcbond_it	8.302
r_dihedral_angle_1_deg	6.003
r_scangle_it	1.936
r_angle_refined_deg	1.435
r_scbond_it	1.1
r_nbtor_refined	0.321
r_nbd_refined	0.263
r_symmetry_vdw_refined	0.249
r_xyhbond_nbd_refined	0.177
r_symmetry_hbond_refined	0.175
r_chiral_restr	0.094
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
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