4JYM

crystal Structure of KAI2 in complex with 3-methyl-2H-furo[2,3-c]pyran-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	50.950, 53.200, 55.760
Unit cell angles	90.04, 90.04, 116.03

Refinement procedure

Resolution	26.487 - 1.350
R-factor	0.1835
Rwork	0.182
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wom
RMSD bond length	0.006
RMSD bond angle	1.055
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.487	26.487	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge		0.077	0.413
Total number of observations		13651	9319
Number of reflections	99300
<I/σ(I)>	4.8	6.3	1.4
Completeness [%]	85.9	97.5	51.3
Redundancy	2.4	3.8	1.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	22% (w/v) polyethylene glycol 8000, 0.1 M Na+-PIPES (pH 6.5), 0.3 M NaBr and 2 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 298K