4HOV

DypB N246A in complex with manganese

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97530
Spacegroup name	P 32 2 1
Unit cell lengths	132.960, 132.960, 159.502
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.560 - 2.200
R-factor	0.1687
Rwork	0.167
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vee
RMSD bond length	0.010
RMSD bond angle	1.377
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC
Refinement software	REFMAC (refmac_5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.146	41.522	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.027	0.376
Total number of observations		17342	85477
Number of reflections	82867
<I/σ(I)>	19.6	22	1.9
Completeness [%]	99.8	95.4	100
Redundancy	7	6.4	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	295	0.1 M sodium acetate trihydrate, pH 4.5, 3 M sodium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 295K