Data quality metrics extracted from 3u3k.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": "7e7ead1ba6f52d483a1d5930c9ae1923",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.176,
    "b": 81.273,
    "c": 121.760,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.000,2.360],
    "number_observations_unique": 28872,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 11.100
      },
      {
        "type": "Completeness",
        "value": 94.800
      },
      {
        "type": "Redundancy",
        "value": 5.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.400,2.360],
      "number_observations_unique": 872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "Completeness",
          "value": 57.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 1417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 1465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.490],
      "number_observations_unique": 1466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.417
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.540],
      "number_observations_unique": 1507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.600],
      "number_observations_unique": 1481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.660],
      "number_observations_unique": 1517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.720],
      "number_observations_unique": 1494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.800],
      "number_observations_unique": 1500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.880],
      "number_observations_unique": 1505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.970],
      "number_observations_unique": 1496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.080],
      "number_observations_unique": 1519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.200],
      "number_observations_unique": 1511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.350],
      "number_observations_unique": 1528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.520],
      "number_observations_unique": 945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 61.900
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.740],
      "number_observations_unique": 1340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 87.100
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [4.430,4.030],
      "number_observations_unique": 1527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [5.070,4.430],
      "number_observations_unique": 1563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [6.360,5.070],
      "number_observations_unique": 1573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [22.000,6.360],
      "number_observations_unique": 1646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    }
  ]

}
  

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


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