Data quality metrics extracted from 3qst.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": "24e7ad3d5d2ba3c0e407db86869ce4f7",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 46.81,
    "b": 56.22,
    "c": 105.41,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [24.803,1.750],
    "number_observations_unique": 28178,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 43.800
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 8.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.840,1.750],
      "number_observations": 34565,
      "number_observations_unique": 3940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 6.900
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.840],
      "number_observations": 33265,
      "number_observations_unique": 3790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 9.700
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.960],
      "number_observations": 31534,
      "number_observations_unique": 3578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 12.800
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.090],
      "number_observations": 29586,
      "number_observations_unique": 3359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 15.800
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.260],
      "number_observations": 27683,
      "number_observations_unique": 3136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 19.100
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.470],
      "number_observations": 25200,
      "number_observations_unique": 2859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 23.300
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.770],
      "number_observations": 22432,
      "number_observations_unique": 2551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 25.200
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.200],
      "number_observations": 19172,
      "number_observations_unique": 2205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 15.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 8.700
        }
      ]
    },
    {
      "resolution_limits": [5.530,3.910],
      "number_observations": 14709,
      "number_observations_unique": 1738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 20.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        }
      ]
    },
    {
      "resolution_limits": [24.803,5.530],
      "number_observations": 7799,
      "number_observations_unique": 1022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 23.200
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    }
  ]

}
  

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


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