6CGL

X-ray crystal structure of Bacillus subtilis ribonucleotide reductase NrdE alpha subunit dAMP-bound as-isolated (pH 4)

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	2016-07-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	C 2 2 21
Unit cell lengths	161.646, 182.061, 155.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.200
R-factor	0.1998
Rwork	0.197
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pem
RMSD bond length	0.007
RMSD bond angle	1.010
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.260
High resolution limit [Å]	3.200	8.670	3.200
Rmerge	0.204	0.065	0.642
Rmeas	0.224	0.071	0.724
Rpim	0.092	0.028	0.328
Number of reflections	37370	2041	1606
<I/σ(I)>	3.4
Completeness [%]	98.1	100	86.3
Redundancy	5.7	6	4.3
CC(1/2)		0.995	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	0.1 M citric acid (pH 4.0), 1.6 M ammonium sulfate