7MMS

Crystal Structure of the Class Ie Ribonucleotide Reductase Beta-NrdI complex from Aerococcus urinae in Semiquinone Form with Cu(I) bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	77.354, 104.787, 137.412
Unit cell angles	90.00, 100.29, 90.00

Refinement procedure

Resolution	49.250 - 1.910
R-factor	0.2026
Rwork	0.201
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ebo
RMSD bond length	0.002
RMSD bond angle	1.137
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.940
High resolution limit [Å]	1.910	5.180	1.910
Rmerge	0.085	0.041	1.202
Rmeas	0.092	0.044	1.314
Rpim	0.035	0.017	0.526
Total number of observations	1109241
Number of reflections	166049	8537	8210
<I/σ(I)>	6.3
Completeness [%]	99.4	100	98.3
Redundancy	6.7	6.7	5.9
CC(1/2)		0.998	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	17% (w/v) PEG 3350, 0.2 M calcium chloride, 0.1 M Tris pH 8.5