1Y4R

T-To-T(High) quaternary transitions in human hemoglobin: betaF45A deoxy low-salt (1 test set)

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

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
2.58	52.26

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 97.3	α = 90
b = 99.8	β = 90
c = 65.8	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

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	1996-08-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

Data Collection

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	2.22	50	97.5	0.091	6.7	7.5	31475	31475

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)
	2.22	2.39	88.2		0.254	1.6	3.4	5594

Refinement

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	2.22	10	2	30951	29884	2707	97.5	0.169	0.246	MATCHED TO PDB ENTRY 1Y0T	24.13

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
p_staggered_tor	21.5
p_scangle_it	7.587
p_scbond_it	5.944
p_mcangle_it	3.511
p_mcbond_it	2.534
p_planar_tor	2.3
p_multtor_nbd	0.177
p_xyhbond_nbd	0.175
p_singtor_nbd	0.165

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	31
p_staggered_tor	21.5
p_scangle_it	7.587
p_scbond_it	5.944
p_mcangle_it	3.511
p_mcbond_it	2.534
p_planar_tor	2.3
p_multtor_nbd	0.177
p_xyhbond_nbd	0.175
p_singtor_nbd	0.165
p_hb_or_metal_coord	0.139
p_chiral_restr	0.133
p_planar_d	0.037
p_angle_d	0.024
p_bond_d	0.01
p_plane_restr	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4374
Nucleic Acid Atoms
Solvent Atoms	194
Heterogen Atoms	172

Software

Software
Software Name	Purpose
SDMS	data collection
SDMS	data reduction
X-PLOR	model building
PROLSQ	refinement
SDMS	data scaling
X-PLOR	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.