6L76

Crystal structure of the Ni(II)(Chro)2-d(TTGGGCCGAA/TTCGGCCCAA) complex at 2.94 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-09
Detector	RAYONIX MX300HE
Wavelength(s)	0.99984
Spacegroup name	P 65 2 2
Unit cell lengths	64.718, 64.718, 246.578
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.511 - 2.940
R-factor	0.2389
Rwork	0.235
R-free	0.27620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vaq
RMSD bond length	0.013
RMSD bond angle	1.380
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.040
High resolution limit [Å]	2.940	6.320	2.940
Rmerge	0.067	0.033	0.509
Rmeas	0.071	0.035	0.535
Rpim	0.023	0.012	0.162
Number of reflections	12146	776	669
<I/σ(I)>	12.3
Completeness [%]	98.6	91.9	100
Redundancy	9.3	7.8	10.4
CC(1/2)		0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	1mM TTGGGCCGAA, 1 mM TTCGGCCCAA, 3 mM Chromomycin A3, 6 mM NiSO4, 2.5 mM Spermine,40 mM Sodium cacodylate (pH=7), 4 % PEG 400