1Y7R

1.7 A Crystal Structure of Protein of Unknown Function SA2161 from Meticillin-Resistant Staphylococcus aureus, Probable Acetyltransferase

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	mono-ammonium dihydrogen phosphate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2	38.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 38.168	α = 90
b = 44.171	β = 100.73
c = 71.408	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 4		2004-11-01	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97948, 0.97959	APS	19-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.7	50	92.9			25932	25772	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.78	80.8

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.7	20	25932	24432	1340	99.46	0.17419	0.17419	0.17165	0.21852	RANDOM	11.877

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		1.01	-0.13		0.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	29.713
r_dihedral_angle_2_deg	29.261
r_dihedral_angle_3_deg	14.635
r_dihedral_angle_1_deg	7.136
r_scangle_it	4.383
r_scbond_it	3.26
r_mcangle_it	1.676
r_mcbond_it	1.635
r_angle_refined_deg	1.625
r_nbtor_refined	0.348

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	29.713
r_dihedral_angle_2_deg	29.261
r_dihedral_angle_3_deg	14.635
r_dihedral_angle_1_deg	7.136
r_scangle_it	4.383
r_scbond_it	3.26
r_mcangle_it	1.676
r_mcbond_it	1.635
r_angle_refined_deg	1.625
r_nbtor_refined	0.348
r_symmetry_hbond_refined	0.317
r_symmetry_vdw_refined	0.299
r_nbd_refined	0.238
r_xyhbond_nbd_refined	0.209
r_chiral_restr	0.141
r_bond_refined_d	0.016
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2070
Nucleic Acid Atoms
Solvent Atoms	246
Heterogen Atoms	40

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
SOLVE	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.