4R97

Crystal structure of the Fab fragment of KKO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-01
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	41.482, 92.124, 122.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.825 - 2.200
R-factor	0.203
Rwork	0.200
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.169
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.990	2.280
High resolution limit [Å]	2.200	2.770	2.200
Rmerge	0.088	0.167	0.661
Number of reflections	23211
<I/σ(I)>		11.45	2.2
Completeness [%]	94.4	96.2	98.5
Redundancy	5.1	5.1	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	289	14% PEG2000, 0.06M zinc acetate, 0.1M sodium cacodylate pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 289K