4OVJ

Extracellular solute-binding protein family 1 from Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	297	0.2 M Li Sulfate, 0.1 M HEPES , 25% w/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.97

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 59.716	α = 90
b = 38.819	β = 92.15
c = 82.456	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2013-03-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID		APS	19-ID

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	1.65	50	99.5	0.071	23.8	6.7	45947	45731		-3

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	1.65	1.68	94.1		0.504	2.23	3.5

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.65	34.54	42878	2155	93.25	0.1212	0.1191	0.1629	RANDOM	16.7321

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]
-0.34		0.14	-0.25		0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.649
r_sphericity_free	28.122
r_dihedral_angle_4_deg	13.805
r_dihedral_angle_3_deg	11.647
r_sphericity_bonded	7.291
r_dihedral_angle_1_deg	4.959
r_rigid_bond_restr	1.971
r_angle_refined_deg	1.212
r_angle_other_deg	0.736
r_chiral_restr	0.069

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.649
r_sphericity_free	28.122
r_dihedral_angle_4_deg	13.805
r_dihedral_angle_3_deg	11.647
r_sphericity_bonded	7.291
r_dihedral_angle_1_deg	4.959
r_rigid_bond_restr	1.971
r_angle_refined_deg	1.212
r_angle_other_deg	0.736
r_chiral_restr	0.069
r_bond_refined_d	0.007
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	3086
Nucleic Acid Atoms
Solvent Atoms	421
Heterogen Atoms	5

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-3000	phasing
HKL-3000	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 R01GM133198.