6DAV

Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979490
Spacegroup name	P 1
Unit cell lengths	37.090, 42.740, 72.290
Unit cell angles	91.05, 101.88, 120.00

Refinement procedure

Resolution	36.640 - 1.550
R-factor	0.1668
Rwork	0.165
R-free	0.20440
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.031	0.019	0.395
Rmeas	0.040	0.024	0.508
Number of reflections	50838	595	3748
<I/σ(I)>	13.42	35.3	2.11
Completeness [%]	94.0	98	94.5
Redundancy	2.309	2.361	2.339
CC(1/2)	0.999	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Wizard 3/4 H10 (296175h10): 100 mM Tris base/ Hydrochloric acid pH 8.5, 30% (w/v) PEG3350, 30% (v/v) 2-propanol, protein conc. 28.74 mg/mL, protein batch ID XP819, 10 mM NADP, 3.75 mM BSI108214, seeded from 293949g10, cryoprotected with 20% eg, puck izs6-6