5D2U

Crystal structure of tPphA Variant - H39A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	C 2 2 21
Unit cell lengths	38.042, 153.872, 82.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.230 - 1.800
R-factor	0.2206
Rwork	0.217
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xzv
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall
Low resolution limit [Å]	19.230
High resolution limit [Å]	1.800
Number of reflections	105414
<I/σ(I)>	19
Completeness [%]	99.8
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	100mM Tris-HCl, pH 7.4, 200mM CaCl2, 26%(v/v) PEG3350