Data quality metrics extracted from 4h4j.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": "3090e6139a925a87937185e4fe4cf295",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 46.349,
    "b": 63.713,
    "c": 72.962,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.666,1.15],
    "number_observations_unique": 71198,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 12.950
      },
      {
        "type": "Completeness",
        "value": 92.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.190,1.150],
      "number_observations": 49534,
      "number_observations_unique": 8700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.883
        },
        {
          "type": "I/SigI",
          "value": 1.84
        },
        {
          "type": "Completeness",
          "value": 60.200
        },
        {
          "type": "Redundancy",
          "value": 13.15
        }
      ]
    },
    {
      "resolution_limits": [1.240,1.190],
      "number_observations": 86579,
      "number_observations_unique": 13308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.770
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 85.700
        }
      ]
    },
    {
      "resolution_limits": [1.300,1.240],
      "number_observations": 105067,
      "number_observations_unique": 14915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.611
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [1.360,1.300],
      "number_observations": 82851,
      "number_observations_unique": 12386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.360],
      "number_observations": 108285,
      "number_observations_unique": 15116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.450],
      "number_observations": 97412,
      "number_observations_unique": 14159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.560],
      "number_observations": 102725,
      "number_observations_unique": 14552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.720],
      "number_observations": 100246,
      "number_observations_unique": 14475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 19.4
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.480,1.970],
      "number_observations": 103841,
      "number_observations_unique": 14546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 28.8
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [28.670,2.480],
      "number_observations": 99845,
      "number_observations_unique": 14598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 34.9
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    }
  ]

}
  

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


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