3NJO

X-ray crystal structure of the Pyr1-pyrabactin A complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0781
Spacegroup name	P 61 2 2
Unit cell lengths	60.307, 60.307, 527.599
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.046 - 2.473
R-factor	0.226
Rwork	0.222
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jrs subunit A only
RMSD bond length	0.026
RMSD bond angle	1.572
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.510
High resolution limit [Å]	2.470	6.700	2.470
Rmerge	0.086	0.032	0.509
Number of reflections	21108
<I/σ(I)>	10.3
Completeness [%]	95.3	87.8	93.1
Redundancy	5.4	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Protein solution 100 nl- 20 mM NaCl, 2 mM DTT 20 mM Tris, pH 7.6, Precipitant solution 100 nl- 2.0 M ammonium sulfate, 100 mM BisTris, pH 5.5, Cryoprotectant- Fomblin 06/6, VAPOR DIFFUSION, SITTING DROP, temperature 293K