6Z58

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003791

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	69.599, 77.680, 86.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.950 - 1.800
R-factor	0.1635
Rwork	0.162
R-free	0.18970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.015
RMSD bond angle	1.566
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.950	26.654	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.084	0.042	0.435
Rmeas	0.093	0.047	0.482
Rpim	0.039	0.021	0.204
Number of reflections	44030	1533	6333
<I/σ(I)>	10.6	11.2	3.5
Completeness [%]	100.0	99.1	100
Redundancy	5.6	5.2	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	54% MPD, 0.1M SPG pH 6.0