Data quality metrics extracted from 7nab.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": "0a3303416ab8624ee1ddaeadf54209a3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 82.762,
    "b": 85.241,
    "c": 87.067,
    "alpha": 90.00,
    "beta": 114.77,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.140],
    "number_observations_unique": 57884,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.185
      },
      {
        "type": "R(meas)",
        "value": 0.221
      },
      {
        "type": "R(pim)",
        "value": 0.119
      },
      {
        "type": "I/SigI",
        "value": 6.700
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 3.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.942
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.220,2.140],
      "number_observations_unique": 5653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "R(meas)",
          "value": 0.592
        },
        {
          "type": "R(pim)",
          "value": 0.329
        },
        {
          "type": "I/SigI",
          "value": 2.33
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.714
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.220],
      "number_observations_unique": 5746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "R(meas)",
          "value": 0.513
        },
        {
          "type": "R(pim)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.756
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.310],
      "number_observations_unique": 5823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "R(meas)",
          "value": 0.448
        },
        {
          "type": "R(pim)",
          "value": 0.242
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.812
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.410],
      "number_observations_unique": 5828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "R(meas)",
          "value": 0.389
        },
        {
          "type": "R(pim)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.840
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.540],
      "number_observations_unique": 5775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.327
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.700],
      "number_observations_unique": 5703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.273
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.900],
      "number_observations_unique": 5812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.200],
      "number_observations_unique": 5870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.226
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.910
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.660],
      "number_observations_unique": 5744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [10,4.610],
      "number_observations_unique": 5930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 10.000 2.310
High resolution limit [Å] 2.140 4.610 2.220
R(merge) 0.1850 0.1580 0.4290
R(meas) 0.2210 0.1880 0.5130
R(pim) 0.1190 0.1010 0.2770
CC(1/2) 0.942 0.947 0.756
Completeness [%] 98.0 98.1 98.6
Multiplicity 3.3 3.4 3.4


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
10.000-4.610 0.1580 0.1880 0.1010 0.947 98.1 3.4
4.610-3.660 0.1660 0.1990 0.1090 0.935 97.0 3.3
3.660-3.200 0.1900 0.2260 0.1210 0.910 99.0 3.4
3.200-2.900 0.2090 0.2470 0.1310 0.926 98.9 3.5
2.900-2.700 0.2280 0.2730 0.1480 0.904 96.5 3.2
2.700-2.540 0.2740 0.3270 0.1760 0.875 98.3 3.3
2.540-2.410 0.3260 0.3890 0.2100 0.840 99.0 3.4
2.410-2.310 0.3740 0.4480 0.2420 0.812 98.6 3.4
2.310-2.220 0.4290 0.5130 0.2770 0.756 98.6 3.4
2.220-2.140 0.4890 0.5920 0.3290 0.714 96.3 3.0