6VCJ

Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	38.397, 124.457, 84.614
Unit cell angles	90.00, 96.35, 90.00

Refinement procedure

Resolution	42.050 - 2.340
R-factor	0.194
Rwork	0.192
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m6j
RMSD bond length	0.003
RMSD bond angle	0.569
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.339	2.339
Rmeas	0.122
Rpim	0.070	0.385
Number of reflections	31414	1495
<I/σ(I)>	7.8	1.86
Completeness [%]	94.6
Redundancy	2.8
CC(1/2)	0.995	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	Protein solution: 9mg/ml in 50mM NaCl, 10mM Tris, 5mM NADP+, 10mM 2,4-diaminopyrimidine, 20mM R-Naproxen Mother Liquor: 20% PEG 20,000