Data quality metrics extracted from 4x04.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": "8ec11f678979cfee529ab890f415609c",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 175.00,
    "b": 175.00,
    "c": 125.64,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54056],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.500],
    "number_observations": 803840,
    "number_observations_unique": 94018,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 11.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.500],
      "number_observations_unique": 3297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.401
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 3314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.362
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.700
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 3340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.700
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 3358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.800
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 3311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.750],
      "number_observations_unique": 3333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.820],
      "number_observations_unique": 3348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.400
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.890],
      "number_observations_unique": 3350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.700
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.960],
      "number_observations_unique": 3345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations_unique": 3375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.150],
      "number_observations_unique": 3378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.260],
      "number_observations_unique": 3362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.390],
      "number_observations_unique": 3370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.800
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.550],
      "number_observations_unique": 3390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.730],
      "number_observations_unique": 3403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.800
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.970],
      "number_observations_unique": 3402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.270],
      "number_observations_unique": 3429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.700],
      "number_observations_unique": 3446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.380],
      "number_observations_unique": 3492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.780],
      "number_observations_unique": 3645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 13.100
        }
      ]
    }
  ]

}
  

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


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