Data quality metrics extracted from 4e72.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": "128a139d25bbdbf97a041b53dc692a6d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 102.84,
    "b": 51.89,
    "c": 40.86,
    "alpha": 90.00,
    "beta": 98.25,
    "gamma": 90.00
  },
  "wavelengths": [0.97960,0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.229,2.15],
    "number_observations_unique": 11243,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 8.810
      },
      {
        "type": "Completeness",
        "value": 96.000
      },
      {
        "type": "Redundancy",
        "value": 3.47
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.23,2.15],
      "number_observations": 3363,
      "number_observations_unique": 1078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 2.43
        },
        {
          "type": "Completeness",
          "value": 90.90
        },
        {
          "type": "Redundancy",
          "value": 3.12
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.23],
      "number_observations": 4018,
      "number_observations_unique": 1120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.32],
      "number_observations": 3852,
      "number_observations_unique": 1086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.42],
      "number_observations": 4120,
      "number_observations_unique": 1165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.55],
      "number_observations": 3869,
      "number_observations_unique": 1112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.71],
      "number_observations": 3789,
      "number_observations_unique": 1119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 94.60
        }
      ]
    },
    {
      "resolution_limits": [3.21,2.92],
      "number_observations": 4123,
      "number_observations_unique": 1139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [3.67,3.21],
      "number_observations": 3989,
      "number_observations_unique": 1136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 14.1
        },
        {
          "type": "Completeness",
          "value": 97.00
        }
      ]
    },
    {
      "resolution_limits": [4.61,3.67],
      "number_observations": 3743,
      "number_observations_unique": 1105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 16.5
        },
        {
          "type": "Completeness",
          "value": 94.60
        }
      ]
    },
    {
      "resolution_limits": [46.23,4.61],
      "number_observations": 4094,
      "number_observations_unique": 1183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 95.90
        }
      ]
    }
  ]

}
  

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


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