4MT6

Crystal structure of closed inactive collybistin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	77
Detector technology	CCD
Collection date	2012-07-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	I 21 3
Unit cell lengths	217.259, 217.259, 217.259
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	108.629 - 5.501
R-factor	0.2389
Rwork	0.237
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.682
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	153.625	108.629	5.800
High resolution limit [Å]	5.501	17.390	5.500
Rmerge		0.016	0.016
Number of reflections	5698
<I/σ(I)>	10.8	5.5	0.5
Completeness [%]	100.0	99.7	100
Redundancy	11	9.3	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	20mM Na-cacodylate, 5mM Co(III)hexamine chloride, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K