7C3U

Crystal structure of NE0047 (N66A) mutant in complex with 8-azaguanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	38.186, 73.073, 109.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.860 - 1.860
R-factor	0.16748
Rwork	0.165
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hrq
RMSD bond length	0.019
RMSD bond angle	1.864
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.860	1.890
High resolution limit [Å]	1.860	1.860
Rmerge	0.068	0.484
Rmeas	0.075
Rpim	0.030	0.220
Number of reflections	26490	1290
<I/σ(I)>	25.8
Completeness [%]	99.8	99.8
Redundancy	6
CC(1/2)	0.932	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.225 M MgCl2, 25% PEG 3350 and 0.1M BIS-TRIS, pH 5.5