Data quality metrics extracted from 3u85.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": "2da4c42cb52cf3f72ed4778c5ff457a9",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 141.205,
    "b": 141.205,
    "c": 93.550,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97941],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.000,3.000],
    "number_observations_unique": 18712,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 15.900
      },
      {
        "type": "Completeness",
        "value": 94.600
      },
      {
        "type": "Redundancy",
        "value": 23.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.110,3.000],
      "number_observations_unique": 1460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "Completeness",
          "value": 75.500
        },
        {
          "type": "Redundancy",
          "value": 20.400
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.110],
      "number_observations_unique": 1582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "Completeness",
          "value": 81.300
        },
        {
          "type": "Redundancy",
          "value": 20.700
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.230],
      "number_observations_unique": 1785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 21.000
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.380],
      "number_observations_unique": 1896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 22.700
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.560],
      "number_observations_unique": 1946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 24.700
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.780],
      "number_observations_unique": 1954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.100
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.070],
      "number_observations_unique": 1973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.000
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.480],
      "number_observations_unique": 1978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.800
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.130],
      "number_observations_unique": 2028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.500
        }
      ]
    },
    {
      "resolution_limits": [100.000,6.460],
      "number_observations_unique": 2110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 22.300
        }
      ]
    }
  ]

}
  

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


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