7F3B

cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97935
Spacegroup name	P 61 2 2
Unit cell lengths	64.193, 64.193, 215.253
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.390 - 2.810
R-factor	0.2213
Rwork	0.215
R-free	0.27320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dds
RMSD bond length	0.011
RMSD bond angle	1.180
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2988: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rpim	0.066	0.276
Number of reflections	8606	576
<I/σ(I)>	8.5
Completeness [%]	99.5
Redundancy	19.3
CC(1/2)	0.958	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	291	12% (wt/vol) PEG 20000, 5% (vol/vol) 2-propanol, and 0,1M sodium citrate, pH3.2