Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3pnd.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.
Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "2e2d2b37a17dfa34da5c560e6f66fd82",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 65.103,
    "b": 120.850,
    "c": 212.058,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98789],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.60,2.750],
    "number_observations_unique": 44268,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "I/SigI",
        "value": 14.700
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 4.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.820,2.750],
      "number_observations": 13860,
      "number_observations_unique": 3235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.820],
      "number_observations": 13295,
      "number_observations_unique": 3127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.900],
      "number_observations": 13078,
      "number_observations_unique": 3072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.980],
      "number_observations": 12561,
      "number_observations_unique": 2976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.180,3.070],
      "number_observations": 12193,
      "number_observations_unique": 2885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.180],
      "number_observations": 11967,
      "number_observations_unique": 2812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.290],
      "number_observations": 11491,
      "number_observations_unique": 2710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.410],
      "number_observations": 10833,
      "number_observations_unique": 2588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.550],
      "number_observations": 10445,
      "number_observations_unique": 2502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.710],
      "number_observations": 10091,
      "number_observations_unique": 2400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.890],
      "number_observations": 9596,
      "number_observations_unique": 2289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [4.350,4.100],
      "number_observations": 9018,
      "number_observations_unique": 2186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.350],
      "number_observations": 8354,
      "number_observations_unique": 2048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [5.020,4.650],
      "number_observations": 7791,
      "number_observations_unique": 1917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 12.0
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [5.500,5.020],
      "number_observations": 7057,
      "number_observations_unique": 1766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [6.150,5.500],
      "number_observations": 6183,
      "number_observations_unique": 1588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [7.100,6.150],
      "number_observations": 5144,
      "number_observations_unique": 1429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 14.7
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [8.700,7.100],
      "number_observations": 5067,
      "number_observations_unique": 1233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 17.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [12.300,8.700],
      "number_observations": 3913,
      "number_observations_unique": 977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 19.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [32.599,12.300],
      "number_observations": 2009,
      "number_observations_unique": 528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 12.0
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    }
  ]

}
Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	32.600	32.599	2.900
High resolution limit [Å]	2.750	12.300	2.820
R(merge)	0.0930	0.0330	0.3380
Completeness [%]	99.7	91.6	99.8
Multiplicity	4.2	3.8	4.3
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
32.599	-	12.300	0.0330	91.6	3.8
12.300	-	8.700	0.0300	100.0	4.0
8.700	-	7.100	0.0350	100.0	4.1
7.100	-	6.150	0.0470	98.8	3.6
6.150	-	5.500	0.0580	99.4	3.9
5.500	-	5.020	0.0620	99.7	4.0
5.020	-	4.650	0.0560	99.8	4.1
4.650	-	4.350	0.0540	100.0	4.1
4.350	-	4.100	0.0600	100.0	4.1
4.100	-	3.890	0.0710	99.7	4.2
3.890	-	3.710	0.0830	99.7	4.2
3.710	-	3.550	0.0970	99.7	4.2
3.550	-	3.410	0.1140	99.8	4.2
3.410	-	3.290	0.1220	99.8	4.2
3.290	-	3.180	0.1540	99.7	4.3
3.180	-	3.070	0.1910	99.8	4.2
3.070	-	2.980	0.2310	99.8	4.2
2.980	-	2.900	0.2780	99.8	4.3
2.900	-	2.820	0.3380	99.8	4.3
2.820	-	2.750	0.4000	99.9	4.3