6Y1R

Nb22-LBT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.6494
Spacegroup name	P 1
Unit cell lengths	45.469, 49.425, 81.349
Unit cell angles	91.71, 99.18, 102.61

Refinement procedure

Resolution	80.127 - 1.850
R-factor	0.2057
Rwork	0.204
R-free	0.23450
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	SHELXDE
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.130	80.130	1.760
High resolution limit [Å]	1.730	8.990	1.730
Rmerge	0.230	0.177	2.658
Rmeas	0.248	0.189	2.924
Rpim	0.093	0.068	1.183
Total number of observations	433861	3809	10239
Number of reflections	63824	502	1857
<I/σ(I)>	8.4	23	0.8
Completeness [%]	90.0	99.2	47.2
Redundancy	6.8	7.6	5.5
CC(1/2)	0.988	0.986	0.168

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	22% PEG5000MME 0.1 M MES pH 6.5 0.2 M Ammonium sulfate