3VEC

Rhodococcus jostii RHA1 DypB D153A 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	132.432, 132.432, 160.603
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.1682
Rwork	0.166
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qnr
RMSD bond length	0.013
RMSD bond angle	2.361
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]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.062	0.020	0.543
Number of reflections	50195
<I/σ(I)>	13.9
Completeness [%]	99.1	93.9	100
Redundancy	5	4.7	4.7

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