Data quality metrics extracted from 3kwr.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": "5540cc1ec9705f5a31c610d89a943abf",
  "space_group_name": "P 62",
  "unit_cell": {
    "a": 104.869,
    "b": 104.869,
    "c": 35.979,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97911],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.670,1.45],
    "number_observations_unique": 40229,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 16.580
      },
      {
        "type": "Completeness",
        "value": 97.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.50,1.45],
      "number_observations": 15319,
      "number_observations_unique": 6918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 90.30
        }
      ]
    },
    {
      "resolution_limits": [1.56,1.50],
      "number_observations": 18639,
      "number_observations_unique": 7539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.417
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.56],
      "number_observations": 19394,
      "number_observations_unique": 7550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.63],
      "number_observations": 21155,
      "number_observations_unique": 7968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.72],
      "number_observations": 21186,
      "number_observations_unique": 7746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.83],
      "number_observations": 21255,
      "number_observations_unique": 7541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 11.6
        },
        {
          "type": "Completeness",
          "value": 97.30
        }
      ]
    },
    {
      "resolution_limits": [2.17,1.97],
      "number_observations": 22190,
      "number_observations_unique": 7751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 17.5
        },
        {
          "type": "Completeness",
          "value": 98.00
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.17],
      "number_observations": 31341,
      "number_observations_unique": 7582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 24.9
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.48],
      "number_observations": 43910,
      "number_observations_unique": 7728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 36.0
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [29.670,3.12],
      "number_observations": 45405,
      "number_observations_unique": 7844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 53.8
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    }
  ]

}
  

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


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