Data quality metrics extracted from 3ks5.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": "9f13fc7e0c68cbbfd9f28f789282dfd9",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 84.153,
    "b": 84.153,
    "c": 214.882,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97855,0.97783],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.069,2.05],
    "number_observations_unique": 49371,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 11.540
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 7.00
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.12,2.05],
      "number_observations": 29754,
      "number_observations_unique": 8496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.971
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 95.90
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.12],
      "number_observations": 35271,
      "number_observations_unique": 9814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.717
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.21],
      "number_observations": 33474,
      "number_observations_unique": 9185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.541
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.31],
      "number_observations": 33696,
      "number_observations_unique": 9130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.43],
      "number_observations": 34273,
      "number_observations_unique": 9148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.58],
      "number_observations": 35483,
      "number_observations_unique": 9331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.06,2.78],
      "number_observations": 35740,
      "number_observations_unique": 9273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.06],
      "number_observations": 35912,
      "number_observations_unique": 9274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [4.40,3.50],
      "number_observations": 35757,
      "number_observations_unique": 9230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 28.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [30.069,4.40],
      "number_observations": 36338,
      "number_observations_unique": 9352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 35.9
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    }
  ]

}
  

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


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