4HEA

Crystal structure of the entire respiratory complex I from Thermus thermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-09-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	96.280, 340.890, 263.300
Unit cell angles	90.00, 100.57, 90.00

Refinement procedure

Resolution	39.998 - 3.303
R-factor	0.2034
Rwork	0.202
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 3I9V and 4HE8
RMSD bond length	0.008
RMSD bond angle	1.467
Data reduction software	MOSFLM
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1041))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	3.480
High resolution limit [Å]	3.300	3.300
Rmerge	0.251	1.869
Number of reflections	247920
<I/σ(I)>	5.1	1
Completeness [%]	99.5	99
Redundancy	6.1	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	100 mM Bis-Tris pH 6.0, 19% (w/v) polyethylene glycol (PEG) 4000, 100 mM KCl, 100 mM glutaric acid pH 6.0 and 2.2 mM FOS-CHOLINE-8 fluorinated , VAPOR DIFFUSION, SITTING DROP, temperature 295K
2	VAPOR DIFFUSION, SITTING DROP	6	295	100 mM Bis-Tris pH 6.0, 24% (w/v) polyethylene glycol (PEG) 4000, 100 mM KCl, 100 mM glutaric acid pH 6.0 and 50 mM NDSB-201, VAPOR DIFFUSION, SITTING DROP, temperature 295K
3	VAPOR DIFFUSION, SITTING DROP	6	295	100 mM Bis-Tris pH 6.0, 26% (w/v) polyethylene glycol (PEG) 4000, 100 mM KCl, 100 mM glutaric acid pH 6.0 and 0.6% DDM, VAPOR DIFFUSION, SITTING DROP, temperature 295K