Data quality metrics extracted from 4kh9.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": "f334dc20aaf4bbdc5666a16bd27b5b33",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 53.807,
    "b": 62.975,
    "c": 70.632,
    "alpha": 64.13,
    "beta": 82.94,
    "gamma": 67.17
  },
  "wavelengths": [0.97867],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.537,2.00],
    "number_observations_unique": 47483,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 11.890
      },
      {
        "type": "Completeness",
        "value": 88.300
      },
      {
        "type": "Redundancy",
        "value": 3.66
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 13118,
      "number_observations_unique": 6989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.655
        },
        {
          "type": "I/SigI",
          "value": 1.16
        },
        {
          "type": "Completeness",
          "value": 91.300
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 12627,
      "number_observations_unique": 6704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.507
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations": 12123,
      "number_observations_unique": 6475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 87.400
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations": 11111,
      "number_observations_unique": 5956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.348
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 84.700
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.240],
      "number_observations": 11922,
      "number_observations_unique": 6326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 92.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations": 11436,
      "number_observations_unique": 6039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations": 11046,
      "number_observations_unique": 5864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 91.100
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations": 10235,
      "number_observations_unique": 5451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 88.900
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations": 9301,
      "number_observations_unique": 4922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 82.100
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.700],
      "number_observations": 9944,
      "number_observations_unique": 5207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 91.500
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.830],
      "number_observations": 9212,
      "number_observations_unique": 4837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 91.000
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.980],
      "number_observations": 8753,
      "number_observations_unique": 4617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 15.3
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.160],
      "number_observations": 7768,
      "number_observations_unique": 4064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 21.3
        },
        {
          "type": "Completeness",
          "value": 85.600
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.380],
      "number_observations": 6927,
      "number_observations_unique": 3628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 28.1
        },
        {
          "type": "Completeness",
          "value": 82.100
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.650],
      "number_observations": 7028,
      "number_observations_unique": 3650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 32.7
        },
        {
          "type": "Completeness",
          "value": 89.500
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.000],
      "number_observations": 6300,
      "number_observations_unique": 3286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 39.3
        },
        {
          "type": "Completeness",
          "value": 87.800
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.470],
      "number_observations": 4847,
      "number_observations_unique": 2532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 41.1
        },
        {
          "type": "Completeness",
          "value": 78.500
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.160],
      "number_observations": 4687,
      "number_observations_unique": 2410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 40.3
        },
        {
          "type": "Completeness",
          "value": 86.900
        }
      ]
    },
    {
      "resolution_limits": [8.940,6.320],
      "number_observations": 3597,
      "number_observations_unique": 1862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 41.7
        },
        {
          "type": "Completeness",
          "value": 86.200
        }
      ]
    },
    {
      "resolution_limits": [45.540,8.940],
      "number_observations": 1931,
      "number_observations_unique": 997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 54.7
        },
        {
          "type": "Completeness",
          "value": 86.200
        }
      ]
    }
  ]

}
  

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


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