. Author manuscript; available in PMC: 2014 May 21.

Published in final edited form as: Biochemistry. 2013 May 7;52(20):10.1021/bi301657w. doi: 10.1021/bi301657w

Table 1.

Data collection and refinement statistics

	C139A	BAY 60-2770 bound C139A	BAY 60-2770.C139A with S-nitrosylated C122
PDB id	4IAM	4IAE	4IAH
Data Collection
Space group	P2₁3	P2₁3	P2₁3
Cell dimensions (Å)	122.63, 122.63, 122.63, 90.0, 90.0, 90.0	121.91, 121.91, 121.91, 90.0, 90.0, 90.0	122.57, 122.57, 122.57, 90.0, 90.0, 90.0
Resolution	86.7-1.99 (2.08-1.99)	86.2-2.05 (2.12-2.05)	86.7-2.80 (2.93-2.80)
Total observations	178,182	155,457	108,182
Unique observations	28,435	27,164	15,312
I/SigI	22.6 (2.9)	19.25 (1.72)	20.7 (2.3)
Redundancy	7.2 (6.5)	3.5 (2.6)	6.9 (6.1)
Completeness (%)	99.2 (99.8)	97.6 (95.1)	98.6 (99.3)
R_sym (%)	5.9 (58.3)	4.8 (58.4)	6.9 (68.3)
Refinement
Resolution (Å)	86.7 - 1.99	86.2 - 2.05	86.7 - 2.80
Total no. of atoms	3333	3140	3005
R-factor (%)	12.6	16.3	16.3
R-free (%)	16.0	19.5	21.8
R.m.s.d. for bond lengths (Å)	0.019	0.010	0.003
For bond angles (°)	1.786	1.563	0.889
Ramachandran plot statistics
- favoured regions	98.9 %	99.2 %	90.5
- allowed regions	1.1 %	0.8%	9.2
- outliers	0 %	0 %	0.3
Overall B-factors (Å²)	33.24	34.37	29.7
(Values in parentheses are for the highest resolution shell)