6Z56

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	78.030, 78.440, 82.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.350 - 1.900
R-factor	0.1778
Rwork	0.175
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.016
RMSD bond angle	1.702
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.395	36.395	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.099	0.036	0.536
Rmeas	0.121	0.043	0.650
Rpim	0.067	0.024	0.358
Number of reflections	38941	1305	5514
<I/σ(I)>	6.6	13.2	2.1
Completeness [%]	96.8	94.5	95
Redundancy	3	2.8	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	60.0% MPD, 0.1M MMT pH 6.0