Data quality metrics extracted from 4mqa.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": "4c027247fb8ae1817cce9b0b13c1b13f",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 78.168,
    "b": 78.168,
    "c": 165.458,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.250],
    "number_observations_unique": 28363,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.123
      },
      {
        "type": "I/SigI",
        "value": 8.8
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 10.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.330,2.250],
      "number_observations_unique": 2772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.470
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations_unique": 2809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.70
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.420],
      "number_observations_unique": 2800,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.70
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.530],
      "number_observations_unique": 2787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.80
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.670],
      "number_observations_unique": 2801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.80
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.830],
      "number_observations_unique": 2814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.70
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.050],
      "number_observations_unique": 2847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 10.50
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.360],
      "number_observations_unique": 2840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 10.00
        }
      ]
    },
    {
      "resolution_limits": [4.850,3.850],
      "number_observations_unique": 2875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 9.30
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.850],
      "number_observations_unique": 3018,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    }
  ]

}
  

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


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