4LCO

Crystal structure of NE0047 with complex with substrate ammeline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Detector technology	CCD
Collection date	2013-02-14
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	38.030, 72.880, 109.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.890 - 2.700
R-factor	0.1795
Rwork	0.170
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g84
RMSD bond length	0.011
RMSD bond angle	1.513
Data reduction software	iMOSFLM
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.890	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.149	0.423
Number of reflections	8919
<I/σ(I)>	11.7	4.8
Completeness [%]	100.0	100
Redundancy	8.7	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.225M MgCl2, 25% PEG 3350, 0.1M Bis-Tris (pH 5.5), pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K