6Z59

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816

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	69.159, 78.290, 86.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.050 - 2.000
R-factor	0.2011
Rwork	0.199
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.014
RMSD bond angle	1.503
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]	58.051	25.916	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.127	0.054	0.558
Rmeas	0.153	0.065	0.675
Rpim	0.084	0.035	0.373
Number of reflections	31900	1089	4553
<I/σ(I)>	5.4	10.1	2
Completeness [%]	98.6	96	98.1
Redundancy	3.2	3.1	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	63% MPD, 0.1M MMT pH 6.0