6VHC

1.4A damaged structure of GSNQNNF used to determine initial phases from radiation damage

Experimental procedure

Spacegroup name	P 1
Unit cell lengths	4.880, 14.170, 17.620
Unit cell angles	83.60, 84.98, 83.31

Refinement procedure

Resolution	13.970 - 1.400
Rwork	0.243
R-free	0.32200
Data scaling software	XSCALE
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.510
High resolution limit [Å]	1.400	3.700	1.400
Rmerge	0.199	0.192	0.272
Rmeas	0.210	0.202	0.287
Total number of observations	6314
Number of reflections	722	38	154
<I/σ(I)>	8.67	11.52	6.6
Completeness [%]	78.1	76	79
Redundancy	8.745	9.368	9.383
CC(1/2)	0.982	0.987	0.963