4GRS

Crystal structure of a chimeric DAH7PS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953688
Spacegroup name	P 21 21 21
Unit cell lengths	76.901, 130.852, 138.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.940 - 3.000
R-factor	0.1948
Rwork	0.192
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vr6
RMSD bond length	0.007
RMSD bond angle	1.143
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.976	37.940	3.160
High resolution limit [Å]	3.000	9.490	3.000
Rmerge		0.030	0.581
Rmeas		0.037	0.702
Rpim		0.021	0.389
Total number of observations		2668	12029
Number of reflections	27079
<I/σ(I)>	8.8	26.4	1.7
Completeness [%]	95.5	91.6	97.6
Redundancy	3	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	281.15	0.2M sodium chloride, 20%(w/v) polyethylene glycol 6000, 0.1M Tris, 0.02%(w/v) sodium azide, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 281.15K