1YEQ

X-RAY DIFFRACTION

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 13% PEG 6000, 10 MM POTASSIUM PHOSPHATE (PH 7.0), 100 MM POTASSIUM CHLORIDE. THE CRYSTAL WAS THEN EXPOSED TO AIR AT 298K AND DATA WAS COLLECTED AT 298K.

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.39

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	298	AREA DETECTOR	SDMS	GRAPHITE	1996-10-02	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	2.75	50	98.9	0.171	5.5	5.3		17171

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)
	2.75	2.96	94.9		0.301	1.5	3.9	3230

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 1Y46	2.75	10	14988	1699	98.73	0.20428	0.19647	0.27434	10 SETS MATCHED TO PDB ENTRY 1Y46	22.25

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]
0.44			0.83		-1.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.338
r_dihedral_angle_1_deg	2.664
r_scangle_it	2.004
r_angle_refined_deg	1.341
r_scbond_it	1.177
r_mcangle_it	0.958
r_mcbond_it	0.497
r_symmetry_hbond_refined	0.304
r_nbd_refined	0.275
r_symmetry_vdw_refined	0.254

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.338
r_dihedral_angle_1_deg	2.664
r_scangle_it	2.004
r_angle_refined_deg	1.341
r_scbond_it	1.177
r_mcangle_it	0.958
r_mcbond_it	0.497
r_symmetry_hbond_refined	0.304
r_nbd_refined	0.275
r_symmetry_vdw_refined	0.254
r_xyhbond_nbd_refined	0.23
r_chiral_restr	0.083
r_bond_refined_d	0.027
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded