Data quality metrics extracted from 4qan.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": "a0e2d299c2d8f421276121bfc55da30b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.394,
    "b": 109.013,
    "c": 137.307,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97980,0.97917],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.671,2.10],
    "number_observations_unique": 45198,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 11.000
      },
      {
        "type": "Completeness",
        "value": 96.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.170,2.100],
      "number_observations": 21028,
      "number_observations_unique": 7603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.829
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 93.500
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.170],
      "number_observations": 24336,
      "number_observations_unique": 8873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.661
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.260],
      "number_observations": 21122,
      "number_observations_unique": 8086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.360],
      "number_observations": 25572,
      "number_observations_unique": 8911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.490],
      "number_observations": 23500,
      "number_observations_unique": 8212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.640],
      "number_observations": 24845,
      "number_observations_unique": 8845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.850],
      "number_observations": 22113,
      "number_observations_unique": 8195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.130],
      "number_observations": 24984,
      "number_observations_unique": 8668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 16.5
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [4.510,3.590],
      "number_observations": 22605,
      "number_observations_unique": 8232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 27.9
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [29.671,4.510],
      "number_observations": 23851,
      "number_observations_unique": 8322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 37.6
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    }
  ]

}
  

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


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