9S9I

S. islandicus CdvA (non-polymerising mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-01-24
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	C 1 2 1
Unit cell lengths	66.330, 78.680, 93.280
Unit cell angles	90.00, 104.63, 90.00

Refinement procedure

Resolution	22.850 - 2.200
R-factor	0.2294
Rwork	0.228
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.353
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.850	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.063	0.710
Rmeas	0.077	0.864
Rpim	0.043	0.486
Total number of observations	69155	4401
Number of reflections	22835	1601
<I/σ(I)>	9.7	1.5
Completeness [%]	96.5
Redundancy	3	2.7
CC(1/2)	0.998	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	18 % (w/v) PEG 4000, 0.3 M sodium acetate, 0.1 M Tris pH 9.0.