1XXT

X-RAY DIFFRACTION

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

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 hemoglobin, pH 7.0, BATCH, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.95

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	298	AREA DETECTOR	SDMS		1990-05-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	1.91	50	95.3	0.044	13.7	6.7		47999

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)
	1.91	2.05	78.1		0.149	3	2.8

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 1HBB	1.91	10	2	47039	44775	4075		0.182	0.239	RANDOM	24.6

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	32
p_staggered_tor	20
p_scangle_it	9.628
p_scbond_it	6.826
p_mcangle_it	2.897
p_planar_tor	2.2
p_mcbond_it	2.126
p_hb_or_metal_coord	0.171
p_xyhbond_nbd	0.171
p_multtor_nbd	0.168

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32
p_staggered_tor	20
p_scangle_it	9.628
p_scbond_it	6.826
p_mcangle_it	2.897
p_planar_tor	2.2
p_mcbond_it	2.126
p_hb_or_metal_coord	0.171
p_xyhbond_nbd	0.171
p_multtor_nbd	0.168
p_singtor_nbd	0.162
p_chiral_restr	0.13
p_planar_d	0.039
p_angle_d	0.024
p_bond_d	0.01
p_plane_restr	0.01
p_angle_deg
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor