1YHE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1RQ3	PDB ENTRY 1RQ3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				10% PEG 6000, 10 MM POTASSIUM PHOSPHATE, 100 MM POTASSIUM CHLORIDE, 3 MM SODIUM DITHIONITE, 10 MG/ML DEOXYHB, PH 7.0, BATCH, TEMPERATURE 298K, 1 ATM N2. EXPOSING DEOXY CRYSTAL TO LIGAND: A DEOXY CRYSTAL WAS SOAKED (UNDER 1 ATM NITROGEN) IN SUBSTITUTE MOTHER LIQUOR CONTAINING 20% PEG 6000, 10 MM POTASSIUM PHOSPHATE (PH 7.0), 100 MM POTASSIUM CHLORIDE, AND 5.0 MM IHP. THE IHP-STABILIZED CRYSTAL WAS THEN EXPOSED TO 1 ATM OF OXYGEN AT 177K AND DATA WAS COLLECTED AT 169K.

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.88

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	2001-11-26	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	2.1	34.71	97.1	0.055	10.6	3.7		32696

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)
	2.1	2.27	61.2		0.136	5	3.1	4049

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	2.1	10	28556	3229	84.81	0.1715	0.16734	0.20838	10 SETS MATCHED TO PDB ENTRY 1RQ3	23.835

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]
-0.66			0.68		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.061
r_scangle_it	3.954
r_dihedral_angle_1_deg	3.671
r_scbond_it	2.511
r_mcangle_it	1.574
r_angle_refined_deg	1.493
r_angle_other_deg	1.132
r_mcbond_it	0.829
r_symmetry_vdw_other	0.3
r_nbd_refined	0.242

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.061
r_scangle_it	3.954
r_dihedral_angle_1_deg	3.671
r_scbond_it	2.511
r_mcangle_it	1.574
r_angle_refined_deg	1.493
r_angle_other_deg	1.132
r_mcbond_it	0.829
r_symmetry_vdw_other	0.3
r_nbd_refined	0.242
r_symmetry_vdw_refined	0.213
r_nbd_other	0.197
r_xyhbond_nbd_refined	0.195
r_symmetry_hbond_refined	0.153
r_chiral_restr	0.096
r_xyhbond_nbd_other	0.081
r_bond_refined_d	0.021
r_gen_planes_refined	0.007
r_gen_planes_other	0.006
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