1F4E

CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH TOSYL-D-PROLINE

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2.0 M ammonium sulphate, 20 mM potassium phosphate, 0.2 M EDTA, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 20.0K

Crystal Properties
Matthews coefficient	Solvent content
3.1	61

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 131.88	α = 90
b = 131.88	β = 90
c = 131.88	γ = 90

Symmetry
Space Group	I 21 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	IMAGE PLATE	RIGAKU RAXIS IV		1999-06-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

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	1.9	10	99.9	0.074	19.7	6.4	31422	31422			28.5

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	1.9	1.97	99.5		0.38	3.8	2.8	2822

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		THROUGHOUT	1.9	10	31422	31422	1519	99.9	0.194	0.194	0.192	0.238	random	36.7

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	29.9
p_staggered_tor	14.5
p_planar_tor	3.8
p_scangle_it	2.9
p_mcangle_it	2.1
p_scbond_it	1.8
p_mcbond_it	1.4
p_multtor_nbd	0.25
p_singtor_nbd	0.176
p_xyhbond_nbd	0.14

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	29.9
p_staggered_tor	14.5
p_planar_tor	3.8
p_scangle_it	2.9
p_mcangle_it	2.1
p_scbond_it	1.8
p_mcbond_it	1.4
p_multtor_nbd	0.25
p_singtor_nbd	0.176
p_xyhbond_nbd	0.14
p_chiral_restr	0.109
p_planar_d	0.04
p_angle_d	0.031
p_bond_d	0.011
p_special_tor

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2153
Nucleic Acid Atoms
Solvent Atoms	219
Heterogen Atoms	74

Software

Software
Software Name	Purpose
AMoRE	phasing
REFMAC	refinement
d*TREK	data scaling

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.