7C3T

Crystal structure of NE0047 (N66Q) 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	38.168, 73.827, 110.263
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.300 - 2.070
R-factor	0.18176
Rwork	0.179
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hrq
RMSD bond length	0.017
RMSD bond angle	1.835
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]	61.300	2.110
High resolution limit [Å]	2.070	2.070
Rmerge	0.094	0.472
Rmeas	0.106
Rpim	0.045	0.234
Number of reflections	19828	935
<I/σ(I)>	15.1
Completeness [%]	99.3	95.9
Redundancy	5.37

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.225M MgCl2, 25% PEG 3350, 0.1M Bis- Tris (PH 5.5)