Data quality metrics extracted from 4rdb.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": "6c7449b7ce84f4460262415a5e961b51",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 39.636,
    "b": 86.821,
    "c": 90.645,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840,0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.411,1.45],
    "number_observations_unique": 55908,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 13.380
      },
      {
        "type": "Completeness",
        "value": 99.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.500,1.450],
      "number_observations": 19899,
      "number_observations_unique": 5264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.714
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.500],
      "number_observations": 22870,
      "number_observations_unique": 5513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.577
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.560],
      "number_observations": 22443,
      "number_observations_unique": 5495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.456
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.630],
      "number_observations": 23131,
      "number_observations_unique": 5788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.720],
      "number_observations": 22022,
      "number_observations_unique": 5632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.830],
      "number_observations": 22828,
      "number_observations_unique": 5519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.170,1.970],
      "number_observations": 22709,
      "number_observations_unique": 5601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 15.4
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.170],
      "number_observations": 22169,
      "number_observations_unique": 5546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 19.6
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.480],
      "number_observations": 22804,
      "number_observations_unique": 5635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.6
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [43.411,3.120],
      "number_observations": 22840,
      "number_observations_unique": 5928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 39.2
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    }
  ]

}
  

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


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