4TX6

AfChiA1 in complex with compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-10
Detector	ADSC QUANTUM 210
Wavelength(s)	0.934
Spacegroup name	I 21 21 21
Unit cell lengths	76.398, 128.514, 212.102
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.980 - 1.900
R-factor	0.15589
Rwork	0.154
R-free	0.18385
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xvp
RMSD bond length	0.014
RMSD bond angle	1.578
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.980	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.056	0.415
Number of reflections	81562
<I/σ(I)>	16.1	3.3
Completeness [%]	99.3	98.5
Redundancy	3.8	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.14	0.42-0.58 M NaH2PO4, 0.74-0.83 M K2HPO4