5XSI

The catalytic domain of GdpP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	55.085, 117.091, 127.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.421 - 2.200
R-factor	0.1763
Rwork	0.174
R-free	0.22580
Structure solution method	SAD
RMSD bond length	0.019
RMSD bond angle	1.520
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	46.400
High resolution limit [Å]	2.200	2.200
Number of reflections	43266
<I/σ(I)>	23.61
Completeness [%]	99.9	99.5
Redundancy	6.5	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	10%(w/v) PEG8000, 0.1M imidazole pH 7.5, 0.2M calcium acetate.