7KI9

Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001912

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	2020-10-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	29.430, 70.790, 36.180
Unit cell angles	90.00, 111.48, 90.00

Refinement procedure

Resolution	35.400 - 1.250
R-factor	0.1357
Rwork	0.134
R-free	0.16480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NAD and P218-bound structure PDB entry 6uww
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.400	35.400	1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.051	0.026	0.488
Rmeas	0.060	0.031	0.599
Total number of observations	138110
Number of reflections	37934	446	2756
<I/σ(I)>	14.22	39.41	2.28
Completeness [%]	99.4	98.7	97.4
Redundancy	3.641	3.558	2.984
CC(1/2)	0.999	0.998	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Microlytic Morpheus screen, condition A5: 10% (w/V) PEG 20000, 20% (v/v) PEG MME 550: 30mM each MgCl2, CaCl2: 100mM MOPS / HEPES pH 7.5: MyulA.01062.a.B13.PS38558 at 7.98mg/ml + 2.5mM NADP + 2.5mM SDDC-0001912 (bsi111355): tray 318201 A5: cryo: direct: puck ucx6-7