3JXU

Crystal structure of the human 70kDa heat shock protein 1A (Hsp70-1) ATPase domain in complex with ADP and inorganic phosphate

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1BA0	PDB ENTRY 1BA0

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	0.2M magnesium chloride hexahydrate, 0.1M bis-tris, 25% PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.32	47.03

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 46.013	α = 90
b = 63.298	β = 90
c = 144.197	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		CCD	Bruker Platinum 135		2008-09-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	OTHER	1.54166

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	2.14	26.43	98.3	0.066		12.7		23808

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1BA0	2.14	10.54	22346	1205	98.46	0.20806	0.20524	0.26181	RANDOM	15.561

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]
0.01			0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.682
r_dihedral_angle_4_deg	20.186
r_dihedral_angle_3_deg	14.842
r_dihedral_angle_1_deg	5.738
r_scangle_it	2.904
r_scbond_it	1.745
r_angle_refined_deg	1.407
r_mcangle_it	1.13
r_angle_other_deg	0.882
r_mcbond_it	0.611

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.682
r_dihedral_angle_4_deg	20.186
r_dihedral_angle_3_deg	14.842
r_dihedral_angle_1_deg	5.738
r_scangle_it	2.904
r_scbond_it	1.745
r_angle_refined_deg	1.407
r_mcangle_it	1.13
r_angle_other_deg	0.882
r_mcbond_it	0.611
r_mcbond_other	0.123
r_chiral_restr	0.074
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2930
Nucleic Acid Atoms
Solvent Atoms	202
Heterogen Atoms	33

Software

Software
Software Name	Purpose
MOLREP	phasing
REFMAC	refinement
SAINT	data reduction
XPREP	data reduction

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.