Data quality metrics extracted from 3gas.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": "9e0bc99059fa8db02df303ffd87f899b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 88.33,
    "b": 139.34,
    "c": 152.90,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000,0.97912,0.97931,0.96408],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.87,1.80],
    "number_observations_unique": 165702,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 8.621
      },
      {
        "type": "Completeness",
        "value": 94.900
      },
      {
        "type": "Redundancy",
        "value": 6.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.90,1.80],
      "number_observations": 81539,
      "number_observations_unique": 18209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 72.80
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.90],
      "number_observations": 119174,
      "number_observations_unique": 21917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 91.90
        },
        {
          "type": "Redundancy",
          "value": 5.40
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.01],
      "number_observations": 161041,
      "number_observations_unique": 22494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.15],
      "number_observations": 152948,
      "number_observations_unique": 21077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.32],
      "number_observations": 142096,
      "number_observations_unique": 19347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 9.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.55],
      "number_observations": 130521,
      "number_observations_unique": 17599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.85],
      "number_observations": 116066,
      "number_observations_unique": 15563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 13.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.29],
      "number_observations": 98565,
      "number_observations_unique": 13270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [5.69,4.02],
      "number_observations": 75570,
      "number_observations_unique": 10341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 14.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [47.89,5.69],
      "number_observations": 40213,
      "number_observations_unique": 5885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    }
  ]

}
  

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


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