4DGQ

Crystal structure of Non-heme chloroperoxidase from Burkholderia cenocepacia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-19
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	P 1 21 1
Unit cell lengths	60.770, 111.850, 80.210
Unit cell angles	90.00, 111.65, 90.00

Refinement procedure

Resolution	39.590 - 1.850
R-factor	0.136
Rwork	0.135
R-free	0.16300
Structure solution method	MR
Starting model (for MR)	1zoi
RMSD bond length	0.016
RMSD bond angle	1.595
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.099	0.034	0.504
Number of reflections	84726	993	6186
<I/σ(I)>	20.77	68.8	2.7
Completeness [%]	99.7	98	98.1
Redundancy	11.1		3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Internal tracking number 228044H10. Wizard III/IV screen condition H10: 30% 2-propanol, 30% PEG3350, 0.1 M Tris, pH 8.5. BuceA00095hA1 PS01264 at 21.88mg/ml in a stabilizing buffer of 25 mM HEPES, pH 7.0, 500 mM NaCl, 2 mM DTT, 0.025% sodium azide, 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 290K