Data quality metrics extracted from 4ekq.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": "edce6e69919f4c6dd41dc86d72465900",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 48.21,
    "b": 76.07,
    "c": 52.81,
    "alpha": 90.00,
    "beta": 93.01,
    "gamma": 90.00
  },
  "wavelengths": [1.11600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.540],
    "number_observations_unique": 52590,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 15.770
      },
      {
        "type": "Completeness",
        "value": 93.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.620,1.540],
      "number_observations": 19688,
      "number_observations_unique": 7600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "I/SigI",
          "value": 3.110
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.620],
      "number_observations": 19960,
      "number_observations_unique": 7582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 4.580
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.720],
      "number_observations": 18605,
      "number_observations_unique": 6992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 6.600
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.840],
      "number_observations": 17553,
      "number_observations_unique": 6526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 9.570
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [2.180,1.990],
      "number_observations": 15826,
      "number_observations_unique": 5827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 15.950
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.180],
      "number_observations": 14034,
      "number_observations_unique": 5123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 22.110
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.430],
      "number_observations": 12763,
      "number_observations_unique": 4633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 27.930
        },
        {
          "type": "Completeness",
          "value": 91.300
        }
      ]
    },
    {
      "resolution_limits": [3.440,2.810],
      "number_observations": 10540,
      "number_observations_unique": 3830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 33.140
        },
        {
          "type": "Completeness",
          "value": 90.400
        }
      ]
    },
    {
      "resolution_limits": [4.870,3.440],
      "number_observations": 8525,
      "number_observations_unique": 2941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 43.790
        },
        {
          "type": "Completeness",
          "value": 88.800
        }
      ]
    },
    {
      "resolution_limits": [50.0,4.870],
      "number_observations": 4560,
      "number_observations_unique": 1536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 46.090
        },
        {
          "type": "Completeness",
          "value": 84.100
        }
      ]
    }
  ]

}
  

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


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