4NJA

Crystal structure of Fab 6C8 in complex with MPTS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03318
Spacegroup name	P 21 21 2
Unit cell lengths	92.660, 127.837, 47.785
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.510 - 2.204
R-factor	0.21851
Rwork	0.216
R-free	0.26486
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nj9
RMSD bond length	0.015
RMSD bond angle	1.788
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.600	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.075	0.555
Number of reflections	28547
<I/σ(I)>	18.3	2.7
Completeness [%]	97.2	99.2
Redundancy	4.2	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	20mM zinc acetate, 12% PEG 8000, 0.1M MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K