3VED

Rhodococcus jostii RHA1 DypB D153H variant in complex with heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-15
Detector	RAYONIX MX300HE
Wavelength(s)	0.97952
Spacegroup name	P 32 2 1
Unit cell lengths	132.642, 132.642, 159.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.500
R-factor	0.1855
Rwork	0.184
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qnr
RMSD bond length	0.013
RMSD bond angle	1.370
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.50109)
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.069	0.028	0.627
Number of reflections	56398
<I/σ(I)>	12.4
Completeness [%]	99.6	97.6	99.5
Redundancy	5.3	5.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	0.1 M sodium acetate trihydrate, 3 M sodium chloride, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K