6RP2

Threonine to Cysteine (T225C) variant of E coli hydrogenase-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	93.720, 97.520, 183.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.070 - 1.350
R-factor	0.14193
Rwork	0.141
R-free	0.15926
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.885
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.200	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.135	1.540
Rpim	0.037	0.550
Number of reflections	363874	17400
<I/σ(I)>	11.4	0.9
Completeness [%]	99.6	96
Redundancy	12.5	7.2
CC(1/2)	0.999	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	295	100 mM Bis-tris pH 5.9 200 mM LiSO4 150 mM NaCl 18-21% PEG 3350