Data quality metrics extracted from 3uk1.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": "d9c6b559850ddcdead484eb2bc2fe499",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 145.35,
    "b": 145.35,
    "c": 142.04,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.150],
    "number_observations_unique": 82278,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 16.080
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 7.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.210,2.150],
      "number_observations": 44692,
      "number_observations_unique": 6043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "I/SigI",
          "value": 3.620
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.210],
      "number_observations": 43223,
      "number_observations_unique": 5862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "I/SigI",
          "value": 4.590
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.270],
      "number_observations": 42230,
      "number_observations_unique": 5743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "I/SigI",
          "value": 5.490
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.330],
      "number_observations": 40813,
      "number_observations_unique": 5564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 6.550
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.400],
      "number_observations": 39497,
      "number_observations_unique": 5397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "I/SigI",
          "value": 8.070
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.480],
      "number_observations": 38203,
      "number_observations_unique": 5242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 9.280
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.570],
      "number_observations": 36504,
      "number_observations_unique": 5033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 10.820
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.670],
      "number_observations": 34919,
      "number_observations_unique": 4860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 13.030
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.780],
      "number_observations": 33303,
      "number_observations_unique": 4673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 15.530
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.900],
      "number_observations": 31311,
      "number_observations_unique": 4459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 18.330
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.040],
      "number_observations": 29292,
      "number_observations_unique": 4239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 20.900
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.210],
      "number_observations": 27393,
      "number_observations_unique": 4026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 24.090
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.400],
      "number_observations": 25551,
      "number_observations_unique": 3802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 26.820
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.630],
      "number_observations": 23328,
      "number_observations_unique": 3526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 29.370
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [4.300,3.930],
      "number_observations": 21481,
      "number_observations_unique": 3254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 31.290
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.300],
      "number_observations": 19879,
      "number_observations_unique": 2961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 32.440
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [5.550,4.810],
      "number_observations": 17867,
      "number_observations_unique": 2619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 32.820
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [6.800,5.550],
      "number_observations": 15482,
      "number_observations_unique": 2232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 32.990
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [9.620,6.800],
      "number_observations": 12051,
      "number_observations_unique": 1762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 34.510
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [50,9.620],
      "number_observations": 5972,
      "number_observations_unique": 981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 32.870
        },
        {
          "type": "Completeness",
          "value": 92.100
        }
      ]
    }
  ]

}
  

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


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