6Z57

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004078

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	77.860, 78.040, 81.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.520 - 1.500
R-factor	0.1638
Rwork	0.163
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.017
RMSD bond angle	1.712
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]	56.524	26.545	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.081	0.059	0.550
Rmeas	0.089	0.065	0.627
Rpim	0.037	0.027	0.294
Number of reflections	80525	2766	11570
<I/σ(I)>	9.2	8.5	2.1
Completeness [%]	99.9	99.4	99.6
Redundancy	5.6	5.6	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	57% MPD, 0.1M MIB pH 6.0