3M6F

CD11A I-domain complexed with 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7- TRIAZASPIRO[4.4]NON-7-YL)NICOTINIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-12
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	40.600, 63.600, 63.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.400 - 1.850
R-factor	0.193
Rwork	0.192
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lfa
RMSD bond length	0.006
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.086	0.310
Number of reflections	13552
<I/σ(I)>	23	5.8
Completeness [%]	93.3	76.8
Redundancy	6.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1