Data quality metrics extracted from 3mdq.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": "f9601cc81c8a0b04f56515fe788887ef",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 44.687,
    "b": 89.335,
    "c": 89.374,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96109,0.97934,0.97925],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.786,1.50],
    "number_observations_unique": 56714,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 8.140
      },
      {
        "type": "Completeness",
        "value": 94.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.50],
      "number_observations": 17652,
      "number_observations_unique": 9366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 90.30
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "number_observations": 23222,
      "number_observations_unique": 12150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 97.50
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.62],
      "number_observations": 19826,
      "number_observations_unique": 10243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.69],
      "number_observations": 21082,
      "number_observations_unique": 10801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.78],
      "number_observations": 20743,
      "number_observations_unique": 10494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 95.70
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.89],
      "number_observations": 21638,
      "number_observations_unique": 10822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 95.00
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.04],
      "number_observations": 20280,
      "number_observations_unique": 10067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 93.90
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.24],
      "number_observations": 20825,
      "number_observations_unique": 10277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 12.5
        },
        {
          "type": "Completeness",
          "value": 93.10
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.56],
      "number_observations": 21248,
      "number_observations_unique": 10344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 16.2
        },
        {
          "type": "Completeness",
          "value": 92.10
        }
      ]
    },
    {
      "resolution_limits": [29.786,3.23],
      "number_observations": 20779,
      "number_observations_unique": 9976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 20.6
        },
        {
          "type": "Completeness",
          "value": 89.50
        }
      ]
    }
  ]

}
  

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


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