Data quality metrics extracted from 4k50.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": "debbba261058d1a71091b51b1836a6fd",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 53.750,
    "b": 113.893,
    "c": 122.600,
    "alpha": 90.01,
    "beta": 90.49,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.070,2.930],
    "number_observations_unique": 61473,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 5.100
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 1.980
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.030,2.930],
      "number_observations": 12283,
      "number_observations_unique": 6165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 1.980
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.030],
      "number_observations": 12266,
      "number_observations_unique": 6159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 1.970
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.160],
      "number_observations": 12129,
      "number_observations_unique": 6091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 1.980
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.300],
      "number_observations": 12219,
      "number_observations_unique": 6152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 1.970
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.470],
      "number_observations": 12285,
      "number_observations_unique": 6189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 1.970
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.690],
      "number_observations": 12129,
      "number_observations_unique": 6116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 1.970
        }
      ]
    },
    {
      "resolution_limits": [4.380,3.980],
      "number_observations": 12302,
      "number_observations_unique": 6200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 6.300
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 1.970
        }
      ]
    },
    {
      "resolution_limits": [5.010,4.380],
      "number_observations": 12274,
      "number_observations_unique": 6152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 7.300
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 1.980
        }
      ]
    },
    {
      "resolution_limits": [6.310,5.010],
      "number_observations": 12357,
      "number_observations_unique": 6182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 1.990
        }
      ]
    },
    {
      "resolution_limits": [49.070,6.310],
      "number_observations": 12162,
      "number_observations_unique": 6067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 13.100
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 1.990
        }
      ]
    }
  ]

}
  

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


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