Experiment: 1Y09

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	batch	7	298	10% PEG 6000, 10 mM potassium phosphate, 100 mM potassium chloride, 3 mM sodium dithionite, 10 mg/ml Hb, pH 7.0, batch, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.06

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	277	IMAGE PLATE	RIGAKU RAXIS IV	osmic mirrors	2004-05-05	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	2.25	50	87.6	0.058	8.2	2.7	26928	26928

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)
	2.25	2.43	72.5		0.146	4.7	1.7	4527

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 and local R-free analysis	pdb entry 1RQ3	2.25	10	26928	23033	2637	83.89	0.16056	0.15538	0.20625	10 mutually exclusive test sets matched to pdb entry 1RQ3	32.639

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]
-0.23			1.87		-1.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.91
r_scangle_it	4.16
r_dihedral_angle_1_deg	3.913
r_scbond_it	2.593
r_angle_refined_deg	1.956
r_mcangle_it	1.706
r_angle_other_deg	1.196
r_mcbond_it	0.899
r_symmetry_vdw_other	0.29
r_nbd_refined	0.248

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.91
r_scangle_it	4.16
r_dihedral_angle_1_deg	3.913
r_scbond_it	2.593
r_angle_refined_deg	1.956
r_mcangle_it	1.706
r_angle_other_deg	1.196
r_mcbond_it	0.899
r_symmetry_vdw_other	0.29
r_nbd_refined	0.248
r_xyhbond_nbd_refined	0.208
r_symmetry_vdw_refined	0.206
r_nbd_other	0.205
r_symmetry_hbond_refined	0.2
r_xyhbond_nbd_other	0.148
r_chiral_restr	0.101
r_bond_refined_d	0.022
r_gen_planes_refined	0.007
r_gen_planes_other	0.006
r_bond_other_d	0.001