6MR9

E. coli DHFR complex with a reaction intermediate

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	2018-07-10
Detector	RAYONIX MX-225
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	34.050, 51.666, 79.014
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.270 - 1.350
R-factor	0.1694
Rwork	0.168
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cw7
RMSD bond length	0.007
RMSD bond angle	1.229
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.270	31.270	1.280
High resolution limit [Å]	1.210	3.620	1.210
Rmerge	0.100	0.055	2.154
Rmeas	0.110	0.060	2.893
Number of reflections	56495	1772	1595
<I/σ(I)>	9.44	31.3	0.39
Completeness [%]	81.6	99.5	23.2
Redundancy	5.823	6.672	1.896
CC(1/2)	0.996	0.994	0.205

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	20 mg/ml protein working stock was prepared from 2:1 v/v mixing of 30mg/ml protein in 20mM Tris pH 8, 1mM DTT and 50mM HEPES pH 7.3, 100mM NaCl. Then the working protein stock at 20 mg/ml is mixed at 1:1 v/v ratio with reservoir solution of 0.1M MES pH 6.5, 30% PEG3350, 0.4M MgCl2