Experiment: 7U8Y

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OA8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	Protein was dialyzed into 20 mM MES (pH 6.5) with 50 mM NaCl. Complex was formed by incubating the protein at 5 mg/mL with 2 mM dAMP and 5 mM MnCl2. 0.3 uL protein complex at 5 mg/ml TREX1 was mixed with an equal volume of reservoir solution and placed on a bridge above 50 uL of the reservoir solution. mTREX1-dAMP crystals grew in initial conditions of 0.2 M MES monohydrate, sodium hydroxide (pH 6.2), and 20% w/v polyethylene glycol 4,000. All crystals grew within one week. After crystal formation, 4 mM TIM009 was soaked into mTREX1-dAMP crystals for 5 days. Prior to data collection crystals were dipped into reservoir solution containing 15% glycerol in preparation for cryo-cooling

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.3

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 200K	varimax HR	2020-02-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.54

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.22	50	99.1	0.073	0.077	0.025	0.997	30.8	9.4		23262			37.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.22	2.29	89.5		0.328	0.355	0.133	0.953	5.8

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	2OA8	2.22	45.5	22068	1194	97.29	0.18309	0.18097	0.22175	RANDOM	49.402

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]
-0.08	-0.04		-0.08		0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.667
r_dihedral_angle_4_deg	16.118
r_dihedral_angle_3_deg	14.493
r_long_range_B_other	9.529
r_long_range_B_refined	9.521
r_dihedral_angle_1_deg	6.297
r_scangle_other	4.56
r_scbond_it	3.066
r_scbond_other	3.065
r_mcangle_it	2.954

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.667
r_dihedral_angle_4_deg	16.118
r_dihedral_angle_3_deg	14.493
r_long_range_B_other	9.529
r_long_range_B_refined	9.521
r_dihedral_angle_1_deg	6.297
r_scangle_other	4.56
r_scbond_it	3.066
r_scbond_other	3.065
r_mcangle_it	2.954
r_mcangle_other	2.926
r_mcbond_it	2.077
r_mcbond_other	2.044
r_angle_refined_deg	1.343
r_angle_other_deg	1.074
r_chiral_restr	0.085
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001