3PP9

1.6 Angstrom resolution crystal structure of putative streptothricin acetyltransferase from Bacillus anthracis str. Ames in complex with acetyl coenzyme A

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	295	Protein: 2.41 mg/mL. Crystallization conditions: PEG8K 20% KdihidrogenPO4 0.05M. Cryoprotectant - Paratone-N , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.09	41.18

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 47.097	α = 90
b = 68.009	β = 97.61
c = 174.168	γ = 90

Symmetry
Space Group	C 1 2 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	MARMOSAIC 225 mm CCD	Be-Lenses/Diamond Laue Mono	2010-08-16	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	Mirror	2010-08-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.9787	APS	21-ID-F
2	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.04	APS	21-ID-D

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	1.6	30	98.5	0.065	20.6	5.4	70883	70883		-3	21

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)
	1.6	1.63	82		0.489	2.96	4.5	2912

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	SAD model of the data set collected on 21-ID-F	1.6	29.28	67311	67311	3571	98.44	0.1903	0.18863	0.22203	RANDOM	28.639

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]
0.2		-1.19	-0.19		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	21.727
r_dihedral_angle_4_deg	11.293
r_dihedral_angle_3_deg	8.071
r_scangle_it	3.69
r_scbond_it	2.366
r_dihedral_angle_1_deg	2.306
r_angle_refined_deg	1.591
r_mcangle_it	1.469
r_angle_other_deg	0.904
r_mcbond_it	0.796

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	21.727
r_dihedral_angle_4_deg	11.293
r_dihedral_angle_3_deg	8.071
r_scangle_it	3.69
r_scbond_it	2.366
r_dihedral_angle_1_deg	2.306
r_angle_refined_deg	1.591
r_mcangle_it	1.469
r_angle_other_deg	0.904
r_mcbond_it	0.796
r_mcbond_other	0.202
r_chiral_restr	0.103
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4308
Nucleic Acid Atoms
Solvent Atoms	355
Heterogen Atoms	180

Software

Software
Software Name	Purpose
Blu-Ice	data collection
PHENIX	model building
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling
PHENIX	phasing

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.