5SCP

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	Rotating Copper Anode
Source details	FRE+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-13
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	30.170, 66.680, 75.030
Unit cell angles	90.00, 96.54, 90.00

Refinement procedure

Resolution	37.271 - 1.800
R-factor	0.1539
Rwork	0.152
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.462
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1932)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.050	0.025	0.277
Rmeas	0.052	0.025	0.300
Total number of observations	273168
Number of reflections	27011	325	1859
<I/σ(I)>	33.24	91.65	6.73
Completeness [%]	98.3	98.5	92.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	PACT C1: 20% PEG 1500, PCB Buffer (0.1 M sodium propionate, 0.05 M sodium cacocylate, 0.1 M BIS-TRIS Propane) pH 4.00