Data quality metrics extracted from 3kst.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": "00da9347037c90fd0f8dd3deba54f253",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 60.019,
    "b": 90.337,
    "c": 60.037,
    "alpha": 90.00,
    "beta": 93.82,
    "gamma": 90.00
  },
  "wavelengths": [0.89841,0.97915,0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.421,1.70],
    "number_observations_unique": 63151,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 9.070
      },
      {
        "type": "Completeness",
        "value": 78.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations": 12601,
      "number_observations_unique": 10464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.370
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 76.60
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations": 13176,
      "number_observations_unique": 10917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 78.80
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "number_observations": 12695,
      "number_observations_unique": 10486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 78.70
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "number_observations": 14215,
      "number_observations_unique": 11787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 78.50
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations": 12693,
      "number_observations_unique": 10461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 78.80
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "number_observations": 13291,
      "number_observations_unique": 11039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 77.70
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "number_observations": 13138,
      "number_observations_unique": 10780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 79.10
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.54],
      "number_observations": 13199,
      "number_observations_unique": 10761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 78.90
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.90],
      "number_observations": 13513,
      "number_observations_unique": 11004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 18.0
        },
        {
          "type": "Completeness",
          "value": 78.50
        }
      ]
    },
    {
      "resolution_limits": [28.421,3.66],
      "number_observations": 13342,
      "number_observations_unique": 10767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 25.4
        },
        {
          "type": "Completeness",
          "value": 77.40
        }
      ]
    }
  ]

}
  

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


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