Data quality metrics extracted from 4r4k.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": "b059d77b7eda313929470932f41d5257",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 107.355,
    "b": 62.823,
    "c": 115.349,
    "alpha": 90.00,
    "beta": 106.57,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.757,1.69],
    "number_observations_unique": 81133,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 6.960
      },
      {
        "type": "Completeness",
        "value": 98.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.760,1.700],
      "number_observations": 45152,
      "number_observations_unique": 15524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.760],
      "number_observations": 47295,
      "number_observations_unique": 15781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.830],
      "number_observations": 45312,
      "number_observations_unique": 15173,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.910],
      "number_observations": 51571,
      "number_observations_unique": 17212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.020],
      "number_observations": 44653,
      "number_observations_unique": 14886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.140],
      "number_observations": 48932,
      "number_observations_unique": 16252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.310],
      "number_observations": 46966,
      "number_observations_unique": 15570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.540],
      "number_observations": 47042,
      "number_observations_unique": 15581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.660,2.900],
      "number_observations": 47896,
      "number_observations_unique": 16043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 14.9
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [29.757,3.660],
      "number_observations": 46251,
      "number_observations_unique": 15683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 19.5
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    }
  ]

}
  

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


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