6UWW

Crystal structure of dihydrofolate reductase from Mycobacterium ulcerans with P218 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.6888
Spacegroup name	P 1 21 1
Unit cell lengths	28.730, 66.200, 44.520
Unit cell angles	90.00, 91.61, 90.00

Refinement procedure

Resolution	44.502 - 0.920
R-factor	0.1318
Rwork	0.132
R-free	0.14540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1df7
RMSD bond length	0.009
RMSD bond angle	1.289
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (3423)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	0.940
High resolution limit [Å]	0.920	4.110	0.920
Rmerge	0.036	0.028	0.491
Rmeas	0.043	0.032	0.605
Number of reflections	112854	1278	8042
<I/σ(I)>	14.66	37.89	2.01
Completeness [%]	98.1	96.2	94.7
Redundancy	3.451	3.485	2.939
CC(1/2)	0.999	0.998	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	MORPHEUS E8 (305593e8): 12.5% (w/v) PEG1000, 12.t% (w/v) PEG3350, 12.5% (v/v) MPD, 30mM diethyleneglycol, 30mM triethyleneglycol, 30mM tetraethyleneglycol, 30mM pentaethyleneglycol, 100mM MOPS/HEPES-Na pH7.5, 12.52mg/mL MyulA.01062.a.B11.PS38525, 4mM NADP, 4mM BSI4260, direct cryo, puck id:ogn0-3