Data quality metrics extracted from 2qr6.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": "3269574101a08353b06806cf030e2dce",
  "space_group_name": "I 4",
  "unit_cell": {
    "a": 127.13,
    "b": 127.13,
    "c": 54.85,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97925,0.97904],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.656,1.50],
    "number_observations_unique": 69856,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 10.610
      },
      {
        "type": "Completeness",
        "value": 97.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.50],
      "number_observations": 18605,
      "number_observations_unique": 12226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.605
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 94.30
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.55],
      "number_observations": 23855,
      "number_observations_unique": 15215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [1.69,1.62],
      "number_observations": 20290,
      "number_observations_unique": 12770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.361
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.69],
      "number_observations": 21890,
      "number_observations_unique": 13717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.260
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.78],
      "number_observations": 21622,
      "number_observations_unique": 13354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.89],
      "number_observations": 22359,
      "number_observations_unique": 13833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.04],
      "number_observations": 21587,
      "number_observations_unique": 13149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 11.6
        },
        {
          "type": "Completeness",
          "value": 98.00
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.24],
      "number_observations": 22524,
      "number_observations_unique": 13399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 16.2
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [3.23,2.56],
      "number_observations": 23565,
      "number_observations_unique": 13684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 23.3
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [29.656,3.23],
      "number_observations": 23721,
      "number_observations_unique": 13294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 34.2
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    }
  ]

}
  

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


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