3K8T

Structure of eukaryotic rnr large subunit R1 complexed with designed adp analog compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-12
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	107.528, 116.915, 64.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.840 - 2.100
R-factor	0.254
Rwork	0.252
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cvx
RMSD bond length	0.017
RMSD bond angle	1.719
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4
Refinement software	REFMAC (5.2.0007)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.164	0.423
Number of reflections	47632
<I/σ(I)>	8.47	2.41
Completeness [%]	99.3	96.8
Redundancy	6.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100MM HEPES, PH7.5, 20-25% PEG 3350, 0.2M NACL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K, temperature 298.0K
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100MM HEPES, PH7.5, 20-25% PEG 3350, 0.2M NACL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K, temperature 298.0K
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100MM HEPES, PH7.5, 20-25% PEG 3350, 0.2M NACL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K, temperature 298.0K