9U19

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

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	2017-12-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	109.940, 39.016, 69.996
Unit cell angles	90.00, 111.04, 90.00

Refinement procedure

Resolution	36.470 - 1.180
R-factor	0.1858
Rwork	0.185
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (("2.0_5885": ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.470	36.470	1.250
High resolution limit [Å]	1.180	3.520	1.180
Rmerge	0.034	0.018	1.058
Rmeas	0.044	0.024	1.416
Number of reflections	90684	2233	11577
<I/σ(I)>	7.81
Completeness [%]	99.0
Redundancy	11.7
CC(1/2)	0.999	0.999	0.257

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