7L9T

Crystal Structure of Dihydrofolate reductase from Mycolicibacterium smegmatis in complex with SDDC-0001565 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	53.750, 53.750, 107.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.080 - 1.800
R-factor	0.2113
Rwork	0.206
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cxm
RMSD bond length	0.006
RMSD bond angle	0.805
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19rc4-4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.039	0.023	0.515
Rmeas	0.041	0.025	0.548
Number of reflections	15341	218	1109
<I/σ(I)>	30.31	70.95	3.38
Completeness [%]	99.9	94.8	100
Redundancy	9.246	6.959	8.235
CC(1/2)	1.000	0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	287	MysmA.01062.a.B11.PS38260 [Barcode: 309084e9, PuckID: hne4-2, Cryo: 20% EG, Concentration: 8.8 mg/mL] 2 M Ammonium sulfate, 100 mM Sodium phosphate dibasic / Citric acid pH 4.2