4WIF

Crystal structure of E47Q mutant cytidine deaminase from Mycobacterium tuberculosis (MtCDA E47Q)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-09
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.459
Spacegroup name	C 2 2 21
Unit cell lengths	65.590, 77.840, 111.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.650 - 1.800
R-factor	0.2154
Rwork	0.214
R-free	0.24880
RMSD bond length	0.007
RMSD bond angle	1.222
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	111.780	18.665	1.780
High resolution limit [Å]	1.690	5.340	1.690
Rmerge		0.044	0.411
Rmeas	0.079
Rpim	0.046	0.029	0.313
Total number of observations	72446	2789	9035
Number of reflections	29558
<I/σ(I)>	8.2	13.7	2.2
Completeness [%]	91.9	90	79.7
Redundancy	2.5	2.8	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M HEPES pH7.5; 4.3 M Sodium chloride