6LKM

Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-25
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.9970
Spacegroup name	C 1 2 1
Unit cell lengths	227.830, 66.920, 110.000
Unit cell angles	90.00, 103.82, 90.00

Refinement procedure

Resolution	110.617 - 2.550
R-factor	0.2135
Rwork	0.210
R-free	0.27710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wgh
RMSD bond length	0.012
RMSD bond angle	1.668
Data scaling software	SCALA (3.3.22)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	110.617	64.054	2.690
High resolution limit [Å]	2.550	8.060	2.550
Rmerge		0.030	0.328
Rmeas	0.086	0.035	0.406
Rpim	0.048	0.019	0.235
Total number of observations		5999	20655
Number of reflections	52639	1773	7566
<I/σ(I)>	10.1	20.2	3.2
Completeness [%]	99.5	99.9	98.6
Redundancy	3.1	3.4	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	Sodium acetate buffer, PEG3350, Lithium sulfate