Data quality metrics extracted from 4pkr.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": "c30477c27489da199448b6142033b92d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 52.2,
    "b": 78.0,
    "c": 134.7,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.890,2.200],
    "number_observations": 182509,
    "number_observations_unique": 27371,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "I/SigI",
        "value": 8.700
      },
      {
        "type": "Completeness",
        "value": 95.400
      },
      {
        "type": "Redundancy",
        "value": 6.620
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.280,2.200],
      "number_observations": 17661,
      "number_observations_unique": 2585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 91.500
        },
        {
          "type": "Redundancy",
          "value": 6.780
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.280],
      "number_observations": 17658,
      "number_observations_unique": 2583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 6.810
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.370],
      "number_observations": 17607,
      "number_observations_unique": 2589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 6.770
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.480],
      "number_observations": 17767,
      "number_observations_unique": 2649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 6.680
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.610],
      "number_observations": 17723,
      "number_observations_unique": 2672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 5.500
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.770],
      "number_observations": 17934,
      "number_observations_unique": 2706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 6.900
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 6.590
        }
      ]
    },
    {
      "resolution_limits": [3.290,2.990],
      "number_observations": 18103,
      "number_observations_unique": 2795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 6.430
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.290],
      "number_observations": 18304,
      "number_observations_unique": 2816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 11.200
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 6.380
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.760],
      "number_observations": 19239,
      "number_observations_unique": 2915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 17.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.520
        }
      ]
    },
    {
      "resolution_limits": [44.890,4.740],
      "number_observations": 20513,
      "number_observations_unique": 3061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 19.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.650
        }
      ]
    }
  ]

}
  

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


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