5FA2

Crystal structure of 426c.TM4deltaV1-3 p120

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	144.851, 85.914, 90.043
Unit cell angles	90.00, 104.77, 90.00

Refinement procedure

Resolution	35.800 - 2.000
R-factor	0.2077
Rwork	0.207
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3U7Y chain G
RMSD bond length	0.012
RMSD bond angle	1.534
Data reduction software	XDS
Data scaling software	Aimless (0.1.26)
Phasing software	PHASER
Refinement software	PHENIX (1.10pre_2135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.520	38.520	1.840
High resolution limit [Å]	1.810	9.920	1.810
Rmerge	0.068	0.015	2.595
Rpim	0.035	0.008	1.584
Total number of observations	416348	2767	7278
Number of reflections	91094
<I/σ(I)>	12.6	75.4	0.4
Completeness [%]	94.2	96	46.6
Redundancy	4.6	4.6	3.3
CC(1/2)	0.999	1.000	0.116

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	0.1M sodium citrate tribasic dihydrate pH 5.0, 10% (w/v) PEG 6,000, 0.2M sodium thiocyanate