Data quality metrics extracted from 4k4w.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": "9ae074b6cd28b52af953604605d24c22",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 64.487,
    "b": 64.367,
    "c": 102.285,
    "alpha": 73.65,
    "beta": 73.56,
    "gamma": 72.20
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.380,2.690],
    "number_observations_unique": 39877,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 8.400
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 1.990
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.790,2.690],
      "number_observations": 7860,
      "number_observations_unique": 3951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.456
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 1.980
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.790],
      "number_observations": 8055,
      "number_observations_unique": 4016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.900],
      "number_observations": 8038,
      "number_observations_unique": 4000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.030],
      "number_observations": 8038,
      "number_observations_unique": 4016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.190],
      "number_observations": 8101,
      "number_observations_unique": 4030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.390],
      "number_observations": 7729,
      "number_observations_unique": 3916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 4.400
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 1.960
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.650],
      "number_observations": 7811,
      "number_observations_unique": 3970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 1.940
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.020],
      "number_observations": 8031,
      "number_observations_unique": 4000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 13.100
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [5.790,4.600],
      "number_observations": 8151,
      "number_observations_unique": 4044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 17.900
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 1.990
        }
      ]
    },
    {
      "resolution_limits": [42.380,5.790],
      "number_observations": 7970,
      "number_observations_unique": 3934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 26.500
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 1.980
        }
      ]
    }
  ]

}
  

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


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