5BT9

Crystal Structure of FolM Alternative dihydrofolate reductase 1 from Brucella canis complexed with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	76.570, 75.600, 99.180
Unit cell angles	90.00, 109.23, 90.00

Refinement procedure

Resolution	36.149 - 1.500
R-factor	0.1695
Rwork	0.169
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e7w
RMSD bond length	0.006
RMSD bond angle	1.131
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.047	0.024	0.493
Rmeas	0.053	0.027	0.553
Total number of observations	783894
Number of reflections	164992	1809	11908
<I/σ(I)>	18.26	46.05	3.39
Completeness [%]	96.4	89.8	94.6
Redundancy	4.8		4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	BrcaA.00010.a.B1.PS02349 at 32.3 mg/ml incubated with 6 mM NADP, then mixed 1:1 with MCSG1(a1): 0.1 M HEPES:NaOH, pH=7.5, 20% PEG-8000, cryoprotected with 20% ethylene glycol