1YHR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	298	10% PEG 6000, 10 MM POTASSIUM PHOSPHATE, 100 MM POTASSIUM CHLORIDE, 3 MM SODIUM DITHIONITE, 10 MG/ML DEOXYHB, 1 ATM N2, pH 7.0, batch, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.95

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	169	IMAGE PLATE	RIGAKU RAXIS IV	OSMIC MIRRORS	2001-09-26	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 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	30.429	94.7	0.093	7.3	3.2		18673

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)
	2.6	2.79	89		0.208	3.3	3	3549

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 1RQ3	2.6	10	15836	1792	90.69	0.18456	0.1749	0.26955	10 SETS MATCHED TO PDB ENTRY 1RQ3	23.361

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]
0.2			-0.09		-0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	20.275
r_dihedral_angle_1_deg	3.817
r_scangle_it	3.562
r_scbond_it	2.223
r_angle_refined_deg	1.882
r_mcangle_it	1.721
r_angle_other_deg	1.17
r_mcbond_it	0.928
r_symmetry_hbond_refined	0.287
r_nbd_refined	0.277

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	20.275
r_dihedral_angle_1_deg	3.817
r_scangle_it	3.562
r_scbond_it	2.223
r_angle_refined_deg	1.882
r_mcangle_it	1.721
r_angle_other_deg	1.17
r_mcbond_it	0.928
r_symmetry_hbond_refined	0.287
r_nbd_refined	0.277
r_xyhbond_nbd_refined	0.242
r_symmetry_vdw_other	0.231
r_nbd_other	0.226
r_symmetry_vdw_refined	0.132
r_xyhbond_nbd_other	0.096
r_chiral_restr	0.095
r_bond_refined_d	0.021
r_gen_planes_refined	0.006
r_gen_planes_other	0.005
r_bond_other_d	0.001
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded