1OGU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1H1S	PDB ENTRY 1H1S

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.7-0.85 M POTASSIUM CHLORIDE 1.1-1.25 M AMMONIUM SULFATE, 40 MM HEPES, PH 7.0 5 MM DITHIOTHREITOL, 10 MG/ML PROTEIN 8M SODIUM FORMATE CRYO-PROTECTANT

Crystal Properties
Matthews coefficient	Solvent content
2.9	56.6

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	CCD	MARRESEARCH		2003-02-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 5.2R		ELETTRA	5.2R

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	2.6	32.62	90.7	0.09	7.0161	2.07		41403		1

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	2.6	2.74	78.3		0.43	1.49	1.78

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 1H1S	2.6	100	39306	2076	90	0.201	0.198	0.26	RANDOM	32.95

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]
-1.14			0.43		0.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.314
r_scangle_it	4.387
r_scbond_it	2.562
r_angle_refined_deg	1.742
r_mcangle_it	1.621
r_mcbond_it	0.817
r_symmetry_hbond_refined	0.414
r_symmetry_vdw_refined	0.346
r_nbd_refined	0.236
r_xyhbond_nbd_refined	0.146

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.314
r_scangle_it	4.387
r_scbond_it	2.562
r_angle_refined_deg	1.742
r_mcangle_it	1.621
r_mcbond_it	0.817
r_symmetry_hbond_refined	0.414
r_symmetry_vdw_refined	0.346
r_nbd_refined	0.236
r_xyhbond_nbd_refined	0.146
r_chiral_restr	0.11
r_bond_refined_d	0.018
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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_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