9U18

Crystal structure of the NKX2.1 homeodomain in complex with a 12-bp DNA duplex containing a CAAG motif

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	115.060, 39.069, 68.418
Unit cell angles	90.00, 110.90, 90.00

Refinement procedure

Resolution	36.720 - 1.500
R-factor	0.1563
Rwork	0.154
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (("2.0_5885": ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.730	3.880	1.380
High resolution limit [Å]	1.300	2.750	1.300
Rmerge	0.049	0.044	1.270
Rmeas	0.063	0.055	1.796
Number of reflections	69003	1882	5502
<I/σ(I)>	5.79
Completeness [%]	98.2
Redundancy	6.7
CC(1/2)	0.994	0.993	0.210

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M succinate pH 5.5, 20% P4000, 0.2M NaCl