6G94

Structure of E. coli hydrogenase-1 C19G variant in complex with cytochrome b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97908
Spacegroup name	P 21 21 21
Unit cell lengths	124.410, 165.030, 206.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.500
R-factor	0.2234
Rwork	0.222
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gd3
RMSD bond length	0.010
RMSD bond angle	1.195
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.670	49.670	2.590
High resolution limit [Å]	2.500	9.680	2.500
Rmerge	0.305	0.037	2.194
Rmeas	0.347	0.042	2.484
Rpim	0.161	0.020	1.147
Total number of observations	656127
Number of reflections	146009	2725	14192
<I/σ(I)>	6.5
Completeness [%]	99.4	98.9	99.1
Redundancy	4.5	4.1	4.6
CC(1/2)	0.977	0.998	0.279

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	293	PEG4000, NaAc, NH4Ac, DTT, DMM