7R6G

Crystal structure of DfrA5 dihydrofolate reductase in complex with TRIMETHOPRIM and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 43
Unit cell lengths	99.530, 99.530, 42.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.530 - 2.610
R-factor	0.18
Rwork	0.177
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rx2
RMSD bond length	0.012
RMSD bond angle	1.890
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.530	2.730
High resolution limit [Å]	2.610	2.610
Rmerge	0.170
Rpim	0.074	0.497
Number of reflections	13057	1579
<I/σ(I)>	7.9	2
Completeness [%]	99.9	100
Redundancy	6.3	6.5
CC(1/2)	0.971	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277.15	23% to 25% PEG3350, 0.1M Mes pH 6.0, 0.3M LiSO4 and 2mM DTT