6GJW

Structure of XIAP-BIR1 domain in complex with an NF023 analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	80
Detector technology	CCD
Collection date	2016-02-05
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	36.500, 75.800, 70.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.330 - 1.900
R-factor	0.2415
Rwork	0.239
R-free	0.28890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oxc
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.330	33.330	1.940
High resolution limit [Å]	1.890	8.450	1.890
Rmerge	0.114	0.064	0.660
Rmeas	0.123	0.070	0.711
Total number of observations	115299
Number of reflections	114269	220	1176
<I/σ(I)>	11.59	22.06	2.9
Completeness [%]	100.0	98.7	99.8
Redundancy	7.117	5.345	7.223
CC(1/2)	0.996	0.995	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	8% PEG 8000, 0.1 M Tris pH 8.5