4PUB

Crystal structure of Fab DX-2930

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-28
Detector	RAYONIX MX-300
Wavelength(s)	0.97982
Spacegroup name	P 21 21 21
Unit cell lengths	45.930, 60.540, 150.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.230 - 1.750
R-factor	0.174
Rwork	0.172
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ogx
RMSD bond length	0.014
RMSD bond angle	1.594
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.790
High resolution limit [Å]	1.750	1.750
Rmerge	0.051	0.471
Number of reflections	42967	560
<I/σ(I)>	22.43	3.78
Completeness [%]	99.1	99.8
Redundancy	6	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5		FAB DX-2930 AT 268 UM OR 12.7 MG/ML AGAINST JCSG SCREEN CONDITION H3 AND ADDITIVE SCREEN 25% PEG-3350, 0.1 M BISTRIS PH 5.5, 0.1 M SODIUM CITRATE PH 4.5, 3% V/V DMSO, SUPPLEMENTED WITH 15% V/V ETHYLENE GLYCOL AS CRYO-PROTECTANT, PUCK ID TOZ7-6, CRYSTAL TRACKING ID 243341C6, VAPOR DIFFUSION, SITTING DROP