5XXE

Crystal structure of Poz1 and Tpz1

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	2015-05-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97860
Spacegroup name	P 21 21 21
Unit cell lengths	95.641, 97.640, 107.262
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.2118
Rwork	0.209
R-free	0.25580
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.200
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.059	0.023	0.671
Rmeas	0.067	0.027	0.759
Rpim	0.031	0.013	0.350
Total number of observations	155388
Number of reflections	35363
<I/σ(I)>	7
Completeness [%]	99.7	99.4	99.8
Redundancy	4.4	4.2	4.5
CC(1/2)		0.998	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.5	277	0.1 M Bis-Tris, 2.0 M Ammonium sulfate