1Y7G

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Y0T	PDB ENTRY 1Y0T

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
2.56	51.87

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	177	IMAGE PLATE	RIGAKU RAXIS IV	OSMIC MIRRORS	2001-09-04	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	25.2	91.6	0.084	8.4	2.8		34634

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	84		0.302	2.4	2.4	6471

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1Y0T	2.1	10	2	31858	31705	2750	91.6	0.189	0.264	MATCHED TO PDB ENTRY 1Y0T	23.18

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	31.8
p_staggered_tor	21.3
p_scangle_it	7.289
p_scbond_it	5.882
p_mcangle_it	3.308
p_mcbond_it	2.413
p_planar_tor	2.4
p_xyhbond_nbd	0.179
p_multtor_nbd	0.176
p_singtor_nbd	0.164

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	31.8
p_staggered_tor	21.3
p_scangle_it	7.289
p_scbond_it	5.882
p_mcangle_it	3.308
p_mcbond_it	2.413
p_planar_tor	2.4
p_xyhbond_nbd	0.179
p_multtor_nbd	0.176
p_singtor_nbd	0.164
p_hb_or_metal_coord	0.148
p_chiral_restr	0.142
p_planar_d	0.037
p_angle_d	0.025
p_bond_d	0.01
p_plane_restr	0.01
p_angle_deg
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor