8VTC

Crystal structure of Mycobacterium avium dihydrofolate reductase in complex with NADPH and trimethoprim

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97933
Spacegroup name	P 41 21 2
Unit cell lengths	70.251, 70.251, 73.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.564 - 2.000
Rwork	0.167
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.710
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.564	29.550	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.024	0.014	0.206
Rmeas	0.034	0.019	0.292
Rpim	0.024	0.014	0.206
Number of reflections	12872	183	891
<I/σ(I)>	14	30.1	2.9
Completeness [%]	99.4	97.6	96.9
Redundancy	1.8	1.5	1.9
CC(1/2)	0.999	0.999	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277.15	55% MPD, 0.1 M Hepes pH 7.5 and 2 mM DTT