7RCE

Third stage reengineered variant of I-OnuI with specificity enhancing substitutions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	108
Detector technology	PIXEL
Collection date	2019-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977408
Spacegroup name	P 21 21 21
Unit cell lengths	39.935, 63.987, 165.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.740 - 2.420
R-factor	0.2362
Rwork	0.232
R-free	0.27280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qqy
RMSD bond length	0.004
RMSD bond angle	0.521
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.510
High resolution limit [Å]	2.420	5.210	2.420
Rmerge	0.084	0.059	0.584
Rmeas	0.088	0.062	0.643
Rpim	0.026	0.018	0.259
Total number of observations	182909
Number of reflections	16849	1851	1607
<I/σ(I)>	13
Completeness [%]	99.6	100	96.1
Redundancy	10.9	11.3	5.7
CC(1/2)		0.997	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	100mM TRIS pH 6.0, 50mM ammonium sulfate, 35% pentaerythritol ethoxylate 15/4 EO/OH