9E15

Alpha-Delta heterodimeric form of soluble hydrogenase I from Pyrococcus furiosus. Data processed and model refined in P1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-01-15
Detector	MAR CCD 300 mm
Wavelength(s)	1.34
Spacegroup name	P 1
Unit cell lengths	94.235, 111.148, 141.091
Unit cell angles	90.06, 90.02, 90.00

Refinement procedure

Resolution	35.840 - 2.600
R-factor	0.2674
Rwork	0.267
R-free	0.30550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.835
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	175212	16453
<I/σ(I)>	8.3
Completeness [%]	99.3
Redundancy	2
CC(1/2)	0.971	0.480

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	298	Capillary Batch method under atmosphere of 95% Nitrogen, 5% hydrogen; 50 mM potassium phosphate pH 7.5, 150 mM NaCl, 30% PEG 3350