Experiment: 1Y85

X-RAY DIFFRACTION

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

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 7.00, batch, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.12

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	1996-01-20	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	2.13	50	97.9	0.09	7.4	6.9		35576

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)
	2.13	2.29	90.1		0.224	2	3.4	6440

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 1XXT	2.13	10	2	34775	33752	3045	97.9	0.169	0.237	MATCHED TO PDB ENTRY 1XXT	24.42

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	32.3
p_staggered_tor	20.4
p_scangle_it	7.737
p_scbond_it	6.153
p_mcangle_it	3.471
p_mcbond_it	2.558
p_planar_tor	2.5
p_xyhbond_nbd	0.178
p_multtor_nbd	0.171
p_singtor_nbd	0.164

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.3
p_staggered_tor	20.4
p_scangle_it	7.737
p_scbond_it	6.153
p_mcangle_it	3.471
p_mcbond_it	2.558
p_planar_tor	2.5
p_xyhbond_nbd	0.178
p_multtor_nbd	0.171
p_singtor_nbd	0.164
p_chiral_restr	0.136
p_hb_or_metal_coord	0.123
p_planar_d	0.043
p_angle_d	0.026
p_bond_d	0.011
p_plane_restr	0.011
p_angle_deg
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor