Data quality metrics extracted from 3ksp.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": "c6e187a446fd6fc2a18b4c535aab79a2",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 76.226,
    "b": 76.226,
    "c": 144.157,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91162,0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.831,2.59],
    "number_observations_unique": 8247,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 17.170
      },
      {
        "type": "Completeness",
        "value": 99.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.69,2.60],
      "number_observations": 5352,
      "number_observations_unique": 1397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.658
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.69],
      "number_observations": 5752,
      "number_observations_unique": 1493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.415
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.80],
      "number_observations": 5770,
      "number_observations_unique": 1494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.93],
      "number_observations": 5457,
      "number_observations_unique": 1409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [3.27,3.08],
      "number_observations": 5563,
      "number_observations_unique": 1440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 10.6
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.52,3.27],
      "number_observations": 5557,
      "number_observations_unique": 1439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 16.9
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.52],
      "number_observations": 5716,
      "number_observations_unique": 1495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 23.7
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [4.43,3.88],
      "number_observations": 5452,
      "number_observations_unique": 1429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 30.9
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [5.57,4.43],
      "number_observations": 5553,
      "number_observations_unique": 1460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 35.9
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [28.831,5.57],
      "number_observations": 5640,
      "number_observations_unique": 1488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 36.7
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    }
  ]

}
  

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


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