2D1G

Structure of Francisella tularensis Acid Phosphatase A (AcpA) bound to orthovanadate

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	298	PEG 1500, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.2	43.9

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 112.081	α = 90
b = 144.399	β = 90
c = 123.859	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	160	CCD	ADSC QUANTUM 210		2004-07-01	M	SINGLE WAVELENGTH
2	1	x-ray	160	CCD	SBC-3		2004-08-01	M	SINGLE WAVELENGTH
1,2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.127129	ALS	8.3.1
2	SYNCHROTRON	APS BEAMLINE 19-ID	1.6531	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
1,2	1.75	50	97.2	0.047		4.1		98137	2	2

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)
1,2	1.75	1.81		94.9	0.357		4

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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.75	44.28	98094	4923	100	0.2	0.198	0.231	RANDOM	25.27

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]
1.98			-0.91		-1.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.989
r_dihedral_angle_4_deg	19.924
r_dihedral_angle_3_deg	13.025
r_dihedral_angle_1_deg	7.775
r_scangle_it	1.885
r_angle_refined_deg	1.683
r_scbond_it	1.39
r_mcangle_it	0.777
r_mcbond_it	0.499
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.989
r_dihedral_angle_4_deg	19.924
r_dihedral_angle_3_deg	13.025
r_dihedral_angle_1_deg	7.775
r_scangle_it	1.885
r_angle_refined_deg	1.683
r_scbond_it	1.39
r_mcangle_it	0.777
r_mcbond_it	0.499
r_nbtor_refined	0.307
r_symmetry_vdw_refined	0.216
r_nbd_refined	0.201
r_metal_ion_refined	0.198
r_symmetry_hbond_refined	0.163
r_xyhbond_nbd_refined	0.127
r_chiral_restr	0.096
r_bond_refined_d	0.012
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7511
Nucleic Acid Atoms
Solvent Atoms	550
Heterogen Atoms	90

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SHARP	phasing
CNS	refinement
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.