Data quality metrics extracted from 5to4.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": "e315227580c0f395113283718b465ae7",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 34.03,
    "b": 36.44,
    "c": 88.38,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.440,1.700],
    "number_observations": 80381,
    "number_observations_unique": 12342,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "R(meas)",
        "value": 0.092
      },
      {
        "type": "R(pim)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 12.800
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 6.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.790,1.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "I/SigI",
          "value": 3.500
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.190],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 6.200
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.690],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 8.000
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 7.000
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [5.380,3.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 8.900
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [36.440,5.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 10.400
        },
        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    }
  ]

}
  

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


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