1HFX | pdb_00001hfx

ALPHA-LACTALBUMIN

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		HUMAN ALPHA-LACTALBUMIN

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6	293	0.2M AMMONIUM SULFATE, 20-25% (W/V) PEG 4000, 0.1M SODIUM ACETATE PH4.6, 20MG/ML PROTEIN 20 DEGREES C, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.82	32

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 32.59	α = 90
b = 64.87	β = 90
c = 49	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298		SIEMENS		1992-02-01	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

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	1.9	39.1	88	0.083		6		8003

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Free (Depositor)	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	HUMAN ALPHA-LACTALBUMIN	1.9	8	7694			0.179	0.179		20.08

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
x_dihedral_angle_d	22.95
x_mcangle_it	2
x_scangle_it	2
x_angle_deg	1.52
x_mcbond_it	1.5
x_scbond_it	1.5
x_improper_angle_d	1.32
x_bond_d	0.009
x_bond_d_na
x_bond_d_prot

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	995
Nucleic Acid Atoms
Solvent Atoms	73
Heterogen Atoms	1

Software

Software
Software Name	Purpose
XENGEN	data collection
X-PLOR	model building
X-PLOR	refinement
XENGEN	data reduction
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.