2P8I

Crystal structure of putative dioxygenase (YP_555069.1) from Burkholderia xenovorans LB400 at 1.40 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-07
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98086
Spacegroup name	P 1 21 1
Unit cell lengths	43.835, 138.772, 44.046
Unit cell angles	90.00, 98.43, 90.00

Refinement procedure

Resolution	30.002 - 1.400
R-factor	0.145
Rwork	0.144
R-free	0.17300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nyh
RMSD bond length	0.017
RMSD bond angle	1.555
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.002	30.000	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.071	0.037	0.466
Total number of observations		3474	13215
Number of reflections	85722
<I/σ(I)>	6.9	15.6	1.7
Completeness [%]	85.0	95.6	82.3
Redundancy	3.2	3.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	277	NANODROP, 0.2M NaCl, 10.0% PEG 3000, 0.1M Phosphate Citrate pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K