1SYR

Initial Structural Analysis of Plasmodium falciparum thioredoxin

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4	293	Ammonium sulfate, sodium citrate, pH 4, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.5	65

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 108.189	α = 90
b = 201.308	β = 90
c = 200.504	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	100	CCD	ADSC QUANTUM 210		2003-11-11	M	SINGLE WAVELENGTH
2	1	x-ray		M	MAD
1,2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	1.0781	ALS	5.0.2
2	SYNCHROTRON	ALS BEAMLINE 5.0.2	0.9795, 0.9638, 0.9797	ALS	5.0.2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.95	70	99.5	0.115	18.1	13.6	46212	46209		-3	89.787

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	2.95	30	43723	43723	2330	99.34	0.1988	0.1988	0.19677	0.23616	RANDOM	42.271

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]
-0.52			0.52

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.247
r_dihedral_angle_1_deg	5.175
r_scbond_it	3.205
r_mcangle_it	2.46
r_mcbond_it	1.26
r_angle_refined_deg	1.132
r_symmetry_vdw_refined	0.227
r_nbd_refined	0.212
r_symmetry_hbond_refined	0.119
r_xyhbond_nbd_refined	0.093

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.247
r_dihedral_angle_1_deg	5.175
r_scbond_it	3.205
r_mcangle_it	2.46
r_mcbond_it	1.26
r_angle_refined_deg	1.132
r_symmetry_vdw_refined	0.227
r_nbd_refined	0.212
r_symmetry_hbond_refined	0.119
r_xyhbond_nbd_refined	0.093
r_chiral_restr	0.089
r_bond_refined_d	0.009
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9662
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling
SHARP	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.