6CQA

E. coli DHFR complex with inhibitor AMPQD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-06
Detector	RAYONIX MX-225
Wavelength(s)	0.97931
Spacegroup name	P 61 2 2
Unit cell lengths	64.651, 64.651, 215.726
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.175 - 2.200
R-factor	0.2269
Rwork	0.223
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dfr
RMSD bond length	0.006
RMSD bond angle	1.009
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.175	34.175	2.050
High resolution limit [Å]	1.940	5.800	1.940
Rmerge	0.128	0.033	4.488
Rmeas	0.132	0.034	5.487
Total number of observations	250532
Number of reflections	17823	926	1198
<I/σ(I)>	15.81	68.19	0.23
Completeness [%]	85.2	99.1	36.6
Redundancy	14.057	17.205	2.409
CC(1/2)	0.999	1.000	0.137

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293.15	8-10mg/ml protein with 80uM AMPQD and 0.5mM NADPH in 50mM HEPES pH 7.3, 100mM NaCl (concentrated after dialysis), mixed at 1:1 v/v ratio with reservoir solution of 0.1M Citrate pH 3.5, 15% PEG6000, 150mM Lithium sulfate