1NCW

Cationic Cyclization Antibody 4C6 in Complex with Benzoic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-06-03
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1000
Spacegroup name	P 41 21 2
Unit cell lengths	64.072, 64.072, 265.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.300
Rwork	0.158
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mrd
RMSD bond length	0.013
RMSD bond angle	2.300 *
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.041	0.688
Number of reflections	117957	4684 *
<I/σ(I)>	26.4	1.5
Completeness [%]	86.0	69.6
Redundancy	3.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	5.5 *	295	PEG4000, ammonium acetate, tri-sodium citrate, pH 5.6, Evaporation, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	26 (mg/ml)
2	1	drop	sodium acetate	0.1 (M)	pH5.5
3	1	reservoir	PEG4000	15-18 (%(w/v))
4	1	reservoir	ammonium acetate	0.2 (M)
5	1	reservoir	tri-sodium citrate dihydrate	0.1 (M)	pH5.6