6Z5A

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-13
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 21
Unit cell lengths	77.840, 78.290, 83.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.970 - 1.550
R-factor	0.1572
Rwork	0.156
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.016
RMSD bond angle	1.695
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]	57.013	34.972	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge	0.093	0.045	0.699
Rmeas	0.104	0.050	0.780
Rpim	0.046	0.022	0.340
Number of reflections	74138	2560	10720
<I/σ(I)>	10	13.6	2.2
Completeness [%]	99.7	99.7	99.7
Redundancy	5	5.3	5.1

Crystallization Conditions

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