2PC1

Crystal structure of acetyltransferase GNAT family (NP_688560.1) from Streptococcus agalactiae 2603 at 1.28 A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.79293NANODROP, 1.91M Ammonium sulfate, 0.1M Tris-HCl pH 7.79, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.9737.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.48α = 94.22
b = 37.65β = 109.42
c = 41.5γ = 113.08
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCDFlat collimating mirror, toroid focusing mirror2007-03-15MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.91162, 0.97939SSRLBL9-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.2825.95978.30.039.997329713.84
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.281.3328.20.4221.622499

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.2825.95937027190579.30.1670.1670.1670.178RANDOM14.664
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]
-0.080.16-0.050.240.34-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.774
r_dihedral_angle_3_deg11.47
r_dihedral_angle_4_deg8.368
r_dihedral_angle_1_deg6.233
r_scangle_it5.479
r_scbond_it4.058
r_mcangle_it2.69
r_mcbond_it1.892
r_angle_refined_deg1.439
r_angle_other_deg0.788
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.774
r_dihedral_angle_3_deg11.47
r_dihedral_angle_4_deg8.368
r_dihedral_angle_1_deg6.233
r_scangle_it5.479
r_scbond_it4.058
r_mcangle_it2.69
r_mcbond_it1.892
r_angle_refined_deg1.439
r_angle_other_deg0.788
r_mcbond_other0.387
r_symmetry_vdw_refined0.239
r_symmetry_vdw_other0.238
r_nbd_refined0.227
r_nbd_other0.192
r_nbtor_refined0.189
r_symmetry_hbond_refined0.184
r_xyhbond_nbd_refined0.159
r_nbtor_other0.085
r_chiral_restr0.082
r_bond_refined_d0.02
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1375
Nucleic Acid Atoms
Solvent Atoms179
Heterogen Atoms16

Software

Software
Software NamePurpose
MolProbitymodel building
SHELXphasing
REFMACrefinement
XSCALEdata scaling
PDB_EXTRACTdata extraction
MAR345data collection
SHELXDphasing
SOLVEphasing