3Q1X

Crystal structure of Entamoeba histolytica serine acetyltransferase 1 in complex with L-serine

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	299	Ammonium Sulfate, NaCl, Tris, Glycerol, L-serine, pH 8.0, vapor diffusion, hanging drop, temperature 299K

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.94

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 110.19	α = 90
b = 110.19	β = 90
c = 63.327	γ = 120

Symmetry
Space Group	H 3

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		2010-10-28		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.9537	ESRF	BM14

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	1.59	30		0.078		6.67	38526	38478			27.91

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	3P47	1.59	27.55	38478	1910	99.84	0.1618	0.1606	0.1826	RANDOM	23.9204

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]
-16.27			-16.27		32.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.115
r_dihedral_angle_4_deg	14.75
r_dihedral_angle_3_deg	14.233
r_dihedral_angle_1_deg	5.891
r_scangle_it	2.189
r_scbond_it	1.451
r_angle_refined_deg	1.135
r_mcangle_it	0.856
r_mcbond_it	0.447
r_chiral_restr	0.075

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.115
r_dihedral_angle_4_deg	14.75
r_dihedral_angle_3_deg	14.233
r_dihedral_angle_1_deg	5.891
r_scangle_it	2.189
r_scbond_it	1.451
r_angle_refined_deg	1.135
r_mcangle_it	0.856
r_mcbond_it	0.447
r_chiral_restr	0.075
r_bond_refined_d	0.008
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2119
Nucleic Acid Atoms
Solvent Atoms	106
Heterogen Atoms	12

Software

Software
Software Name	Purpose
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
DENZO	data reduction
SCALEPACK	data scaling
AUTOMAR	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.