3VEF

Rhodococcus jostii RHA1 DypB N246H 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	132.306, 132.306, 158.790
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.000 - 2.640
R-factor	0.1587
Rwork	0.156
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qnr
RMSD bond length	0.013
RMSD bond angle	2.382
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC (refmac_5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000	45.000	2.690
High resolution limit [Å]	2.640	7.160	2.640
Rmerge	0.074	0.026	0.566
Number of reflections	47453
<I/σ(I)>	14
Completeness [%]	99.5	96.2	99.8
Redundancy	6.3	6.3	5.6

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