2IF7

Crystal Structure of NTB-A

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-10-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9789,0.9791,0.9714
Spacegroup name	C 1 2 1
Unit cell lengths	121.196, 148.452, 86.572
Unit cell angles	90.00, 112.86, 90.00

Refinement procedure

Resolution	40.000 - 3.000
R-factor	0.216
Rwork	0.213
R-free	0.26600
Structure solution method	MAD
RMSD bond length	0.007
RMSD bond angle	1.085
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXD
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	3.110
High resolution limit [Å]	3.000	3.000
Rmerge	0.059	0.348
Number of reflections	28402
<I/σ(I)>	15.1	3.08
Completeness [%]	99.7	99.9
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	0.4-0.5 M CaCl2, 0.1 M HEPES pH 7.4, 1.0 mM Pt(NH3)2Cl2, 4% PEG-400, Vapor diffusion, Sitting drop, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	0.4-0.5 M CaCl2, 0.1 M HEPES pH 7.4, 1.0 mM Pt(NH3)2Cl2, 4% PEG-400, Vapor diffusion, Sitting drop, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	0.4-0.5 M CaCl2, 0.1 M HEPES pH 7.4, 1.0 mM Pt(NH3)2Cl2, 4% PEG-400, Vapor diffusion, Sitting drop, temperature 277K