3DRG

Lactococcal OppA complexed with bradykinin in the closed conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-02
Detector	ADSC Q4
Wavelength(s)	0.933
Spacegroup name	P 1
Unit cell lengths	42.175, 58.636, 61.277
Unit cell angles	100.97, 101.12, 103.02

Refinement procedure

Resolution	58.320 - 2.500
R-factor	0.22
Rwork	0.218
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3drf
RMSD bond length	0.006
RMSD bond angle	1.001
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.321	58.320	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.075	0.046	0.259
Total number of observations		1089	5172
Number of reflections	18131
<I/σ(I)>	2	6.6	2.7
Completeness [%]	96.2	96.9	95.7
Redundancy	1.9	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.2M NaCl, 0.1M Na-Hepes, 20% PEG 6000, pH 7.0, vapor diffusion, hanging drop, temperature 293K