Data quality metrics extracted from 3ast.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": "5315028416e75ea8997c584324770848",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 74.966,
    "b": 74.966,
    "c": 107.250,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.400],
    "number_observations_unique": 124888,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 30.400
      },
      {
        "type": "Completeness",
        "value": 94.800
      },
      {
        "type": "Redundancy",
        "value": 8.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.450,1.400],
      "number_observations_unique": 12989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.450],
      "number_observations_unique": 12981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.510],
      "number_observations_unique": 13049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.580],
      "number_observations_unique": 13078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.660],
      "number_observations_unique": 13068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.760],
      "number_observations_unique": 13087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.900],
      "number_observations_unique": 13093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.090],
      "number_observations_unique": 13134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.800
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.390],
      "number_observations_unique": 12995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 9.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.020],
      "number_observations_unique": 7414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 56.300
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    }
  ]

}
  

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


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