7O1T

Fe(CO)2CNCl species bound [HydE from T. Maritima

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Xenocs GeniX 3D Cu HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-07-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	63.540, 82.830, 70.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.930 - 1.500
R-factor	0.1686
Rwork	0.167
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ciw
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.000	1.540
High resolution limit [Å]	1.500	1.500
Number of reflections	113796	11102
<I/σ(I)>	8.76
Completeness [%]	99.3
Redundancy	4.7
CC(1/2)	0.997	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG; LiSO4; Tris pH 7.4