4P66

Electrostatics of Active Site Microenvironments of E. coli DHFR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-12
Detector	ADSC QUANTUM 210
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	34.411, 44.861, 98.428
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.210 - 1.840
R-factor	0.1901
Rwork	0.188
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gh8
RMSD bond length	0.014
RMSD bond angle	1.531
Data reduction software	HKL-2000
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.107	0.118	0.311
Total number of observations	52399
Number of reflections	13385
<I/σ(I)>	16.7
Completeness [%]	97.3	92.3	93.8
Redundancy	3.9	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM Calcium Acetate 34% PEG 400 100 mM HEPES