5HYM

3-Hydroxybenzoate 6-hydroxylase from Rhodococcus jostii in complex with phosphatidylinositol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	I 41 2 2
Unit cell lengths	106.980, 106.980, 143.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.640 - 2.300
R-factor	0.21
Rwork	0.206
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bjz
RMSD bond length	0.015
RMSD bond angle	1.753
Data reduction software	MOSFLM (7.2.1)
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.640	43.640	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.160	0.080	0.547
Rmeas	0.172
Rpim	0.061
Total number of observations	140686
Number of reflections	18766
<I/σ(I)>	8.4
Completeness [%]	99.7	93.1	100
Redundancy	7.5	4.3	5.8
CC(1/2)	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	30% PEG 4000, 0.2 M lithium sulphate, 0.1 M Tris-HCl pH 8.5