Data quality metrics extracted from 4qrj.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": "378c3ace30c273f320fa689dc8b5ae3b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.554,
    "b": 52.185,
    "c": 78.880,
    "alpha": 95.22,
    "beta": 90.54,
    "gamma": 94.37
  },
  "wavelengths": [0.97925],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.302,2.20],
    "number_observations_unique": 29206,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 6.680
      },
      {
        "type": "Completeness",
        "value": 87.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.280,2.200],
      "number_observations": 6783,
      "number_observations_unique": 5583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 84.100
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.280],
      "number_observations": 6622,
      "number_observations_unique": 5452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 84.300
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.370],
      "number_observations": 7149,
      "number_observations_unique": 5869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 89.300
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.480],
      "number_observations": 6977,
      "number_observations_unique": 5716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 88.200
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.610],
      "number_observations": 6636,
      "number_observations_unique": 5471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 85.600
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.770],
      "number_observations": 6742,
      "number_observations_unique": 5560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 87.000
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.980],
      "number_observations": 7245,
      "number_observations_unique": 6001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 90.700
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.280],
      "number_observations": 6739,
      "number_observations_unique": 5577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 10.6
        },
        {
          "type": "Completeness",
          "value": 84.400
        }
      ]
    },
    {
      "resolution_limits": [4.720,3.760],
      "number_observations": 6998,
      "number_observations_unique": 5811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 90.500
        }
      ]
    },
    {
      "resolution_limits": [29.302,4.720],
      "number_observations": 6959,
      "number_observations_unique": 5768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 13.6
        },
        {
          "type": "Completeness",
          "value": 87.200
        }
      ]
    }
  ]

}
  

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


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