4WIG

Crystal structure of E47D mutant cytidine deaminase from Mycobacterium tuberculosis (MtCDA E47D)

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 225 mm CCD
Wavelength(s)	1.459
Spacegroup name	C 2 2 21
Unit cell lengths	66.000, 76.980, 112.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.020 - 1.758
R-factor	0.2124
Rwork	0.211
R-free	0.22930
RMSD bond length	0.007
RMSD bond angle	1.196
Data reduction software	MOSFLM
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]	112.840	22.019	1.850
High resolution limit [Å]	1.758	5.540	1.758
Rmerge		0.063	0.528
Rmeas	0.113
Rpim	0.033	0.020	0.167
Total number of observations	329797	10887	41451
Number of reflections	28875
<I/σ(I)>	13.4	24.1	4.5
Completeness [%]	98.6	98.4	90.8
Redundancy	11.4	10.9	10.8

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