7R8Y

Ancestral protein AncThEn of Phosphomethylpyrimidine kinases family

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.45867
Spacegroup name	P 42 21 2
Unit cell lengths	113.316, 113.316, 112.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.960 - 3.200
R-factor	0.2332
Rwork	0.232
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jxh
RMSD bond length	0.006
RMSD bond angle	0.975
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.960	3.314
High resolution limit [Å]	3.200	3.200
Rmerge	0.410	3.331
Rmeas	0.418	3.394
Rpim	0.081	0.645
Number of reflections	12568	1223
<I/σ(I)>	10.88	1.27
Completeness [%]	99.8	99.92
Redundancy	25.8	27.3
CC(1/2)	0.996	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	Protein condition: Protein 20 mg/mL, HMP 1 mM, ADP 1 mM, HEPES 50 mM pH 8.0, NaCl 150 mM and 2-mercaptoethanol 5 mM Reservoir condition: 2-Propanol 14% v/v, Calcium chloride dihydrate 0.14 M, Sodium acetate 0.07 M, Glycerol 30% v/v.