Data quality metrics extracted from 4km2.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": "0773e32b92fbdbefac023013b4d46586",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 64.16,
    "b": 65.28,
    "c": 79.75,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.515,1.400],
    "number_observations_unique": 65906,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 13.500
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 8.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.480,1.400],
      "number_observations": 82655,
      "number_observations_unique": 9385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.771
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.480],
      "number_observations": 79704,
      "number_observations_unique": 8952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.531
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.570],
      "number_observations": 75922,
      "number_observations_unique": 8434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.670],
      "number_observations": 71524,
      "number_observations_unique": 7915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.810],
      "number_observations": 66129,
      "number_observations_unique": 7314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [2.210,1.980],
      "number_observations": 60228,
      "number_observations_unique": 6664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.210],
      "number_observations": 53518,
      "number_observations_unique": 5925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 4.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.560],
      "number_observations": 45411,
      "number_observations_unique": 5054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 9.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [4.430,3.130],
      "number_observations": 35303,
      "number_observations_unique": 3978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 12.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [21.992,4.430],
      "number_observations": 19160,
      "number_observations_unique": 2285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 15.000
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    }
  ]

}
  

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


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