Data quality metrics extracted from 3tiq.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": "4a37b3d9a5e81f0593e1557a16bbc75e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.486,
    "b": 84.771,
    "c": 71.689,
    "alpha": 90.00,
    "beta": 100.39,
    "gamma": 90.00
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.870],
    "number_observations_unique": 43216,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 14.900
      },
      {
        "type": "Completeness",
        "value": 98.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.990,1.870],
      "number_observations": 23712,
      "number_observations_unique": 6474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "I/SigI",
          "value": 3.020
        },
        {
          "type": "Completeness",
          "value": 90.700
        }
      ]
    },
    {
      "resolution_limits": [2.120,1.990],
      "number_observations": 24774,
      "number_observations_unique": 6595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 5.220
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.120],
      "number_observations": 23431,
      "number_observations_unique": 6224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 7.520
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.290],
      "number_observations": 21351,
      "number_observations_unique": 5675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 10.370
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.510],
      "number_observations": 19315,
      "number_observations_unique": 5137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 15.390
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.240,2.810],
      "number_observations": 16983,
      "number_observations_unique": 4570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 24.270
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.240],
      "number_observations": 14116,
      "number_observations_unique": 3845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 32.340
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.580,3.960],
      "number_observations": 10877,
      "number_observations_unique": 3007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 35.990
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [50.0,5.580],
      "number_observations": 6204,
      "number_observations_unique": 1689,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 36.620
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    }
  ]

}
  

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


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