6Z5B

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003128

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	2012-04-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	78.100, 78.310, 82.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.170 - 1.900
R-factor	0.1574
Rwork	0.155
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.016
RMSD bond angle	1.534
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]	45.907	45.907	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.120	0.059	0.599
Rmeas	0.138	0.068	0.689
Rpim	0.068	0.033	0.335
Number of reflections	40351	1344	5841
<I/σ(I)>	7.7	8.6	2.2
Completeness [%]	99.8	97.1	100
Redundancy	3.9	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	60.0% MPD, 0.1M SPG pH 7.0