Data quality metrics extracted from 3ksr.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": "91712b103a27868f2d36ba69371f92ce",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 56.865,
    "b": 56.865,
    "c": 220.250,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97849],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.559,2.69],
    "number_observations_unique": 10299,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 17.220
      },
      {
        "type": "Completeness",
        "value": 94.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.79,2.69],
      "number_observations": 3162,
      "number_observations_unique": 1642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.693
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 83.20
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.79],
      "number_observations": 4449,
      "number_observations_unique": 1704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 89.50
        }
      ]
    },
    {
      "resolution_limits": [3.03,2.90],
      "number_observations": 6568,
      "number_observations_unique": 1852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 97.90
        }
      ]
    },
    {
      "resolution_limits": [3.19,3.03],
      "number_observations": 6753,
      "number_observations_unique": 1855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.19],
      "number_observations": 7067,
      "number_observations_unique": 1886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 97.30
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.39],
      "number_observations": 7100,
      "number_observations_unique": 1832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 15.0
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [4.01,3.65],
      "number_observations": 7352,
      "number_observations_unique": 1850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 22.8
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    },
    {
      "resolution_limits": [4.59,4.01],
      "number_observations": 7374,
      "number_observations_unique": 1847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 31.4
        },
        {
          "type": "Completeness",
          "value": 96.10
        }
      ]
    },
    {
      "resolution_limits": [5.75,4.59],
      "number_observations": 7414,
      "number_observations_unique": 1840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 36.4
        },
        {
          "type": "Completeness",
          "value": 95.80
        }
      ]
    },
    {
      "resolution_limits": [39.559,5.75],
      "number_observations": 7467,
      "number_observations_unique": 1853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 42.2
        },
        {
          "type": "Completeness",
          "value": 93.10
        }
      ]
    }
  ]

}
  

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


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