Data quality metrics extracted from 3en1.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": "307a623d250729c4c7bc74eea23651c3",
  "space_group_name": "P 43 3 2",
  "unit_cell": {
    "a": 234.531,
    "b": 234.531,
    "c": 234.531,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [165.839,3.200],
    "number_observations_unique": 36887,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.116
      },
      {
        "type": "I/SigI",
        "value": 6.003
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 24.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.37,3.20],
      "number_observations": 130234,
      "number_observations_unique": 5276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 24.70
        }
      ]
    },
    {
      "resolution_limits": [3.58,3.37],
      "number_observations": 123102,
      "number_observations_unique": 5009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 24.60
        }
      ]
    },
    {
      "resolution_limits": [3.82,3.58],
      "number_observations": 115976,
      "number_observations_unique": 4736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 24.50
        }
      ]
    },
    {
      "resolution_limits": [4.13,3.82],
      "number_observations": 107463,
      "number_observations_unique": 4404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 24.40
        }
      ]
    },
    {
      "resolution_limits": [4.53,4.13],
      "number_observations": 99162,
      "number_observations_unique": 4088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 24.30
        }
      ]
    },
    {
      "resolution_limits": [5.06,4.53],
      "number_observations": 89177,
      "number_observations_unique": 3703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 24.10
        }
      ]
    },
    {
      "resolution_limits": [5.84,5.06],
      "number_observations": 78731,
      "number_observations_unique": 3304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 23.80
        }
      ]
    },
    {
      "resolution_limits": [7.16,5.84],
      "number_observations": 66192,
      "number_observations_unique": 2833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 8.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 23.40
        }
      ]
    },
    {
      "resolution_limits": [10.12,7.16],
      "number_observations": 50759,
      "number_observations_unique": 2250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 22.60
        }
      ]
    },
    {
      "resolution_limits": [29.78,10.12],
      "number_observations": 25912,
      "number_observations_unique": 1284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 9.8
        },
        {
          "type": "Completeness",
          "value": 96.20
        },
        {
          "type": "Redundancy",
          "value": 20.20
        }
      ]
    }
  ]

}
  

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


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