6L7L

Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with 5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-25
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	70.900, 130.430, 76.610
Unit cell angles	90.00, 93.15, 90.00

Refinement procedure

Resolution	76.490 - 2.171
R-factor	0.1936
Rwork	0.191
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wgh
RMSD bond length	0.013
RMSD bond angle	1.673
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.494	62.219	2.290
High resolution limit [Å]	2.171	6.870	2.171
Rmerge		0.028	0.441
Rmeas	0.112	0.033	0.536
Rpim	0.060	0.018	0.299
Number of reflections	63833	2362	8482
<I/σ(I)>	8.5	20.3	1.7
Completeness [%]	87.4	99.2	79.6
Redundancy	3.2	3.5	3

Crystallization Conditions

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