Ultra-high resolution X-ray structure of orthorhombic bovine pancreatic Ribonuclease A at 100K

BMC Chemistry

Table 1 Refinement statistics for orthorhombic Ribonuclease A

Space group P2₁2₁2₁ (19) Unit cell a = 43.9980 Å b = 45.6970 Å c = 51.8900 Å
Data statistics at 0.85 Å initial refinement
Aimless output
	Overall	InnerShell	OuterShell
Low resolution limit	51.89	51.89	0.86
High resolution limit	0.85	4.66	0.85
Rmerge (within I+/I−)	0.076	0.051	0.697
Rmerge (all I+ and I−)	0.083	0.052	0.786
Rmeas (within I+ /I−)	0.091	0.059	0.893
Rmeas (all I + and I−)	0.090	0.057	0.908
Rpim (within I+/I−)	0.049	0.030	0.550
Rpim (all I+ and I−)	0.036	0.022	0.442
Rmerge in top intensity bin	0.034	–	–
Total number of observations	541,174	4209	11,184
Total number unique	87,934	668	2925
Mean((I)/sd(I))	13.2	48.6	1.6
Mn(I) half-set correlation CC(1/2)	0.998	0.996	0.402
Completeness	95.2	99.9	65.2
Multiplicity	6.2	6.3	3.8
Estimates of resolution limits: overall
From half-dataset correlation CC(1/2)	> 0.50: limit = 0.87 Å
From Mn(I/sd)	> 2.00: limit = 0.88 Å

Molrep Output
Nmon	RF	TF	theta	phi	chi	tx	ty	tz	TFcnt	wRfac	Score
1	1	1	107.65	176.59	95.81	0.257	0.209	0.170	19.11	0.532	0.595

Final refinement
Refinement method	REFMACS [11]
Resolution high	0.85
Resolution low	34.29
Number of reflections (observed)	85,346
Number of reflections (R-free)	4279
Number of reflections (R-work)	79,223
R-Factor (R-work)	0.112
R-Factor (R-free)	0.129
RMSD bond lengths (Å)	0.020
RMSD bond angle (degree)	2.474
Number of non-hydrogen atoms used in refinement
Protein atoms	1129
Heterogen atoms	68
Solvent atoms	293
Average isotropic B values (Å²)
Main chain	4.01
Side chain	5.78
Whole chain	5.05

ISSN: 2661-801X