Data quality metrics extracted from 3ppl.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": "63c6acf9cac63790a0f7bb4c428a76b5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 97.755,
    "b": 54.424,
    "c": 176.340,
    "alpha": 90.0,
    "beta": 101.6,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97944,0.97908],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.324,1.25],
    "number_observations_unique": 241991,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 13.040
      },
      {
        "type": "Completeness",
        "value": 92.100
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.290,1.250],
      "number_observations": 65749,
      "number_observations_unique": 37606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 2.75
        },
        {
          "type": "Completeness",
          "value": 84.800
        }
      ]
    },
    {
      "resolution_limits": [1.350,1.290],
      "number_observations": 104567,
      "number_observations_unique": 53711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.350],
      "number_observations": 87996,
      "number_observations_unique": 45153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.410],
      "number_observations": 85708,
      "number_observations_unique": 43997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.480],
      "number_observations": 88147,
      "number_observations_unique": 45275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.570],
      "number_observations": 96022,
      "number_observations_unique": 49374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 93.300
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.700],
      "number_observations": 86916,
      "number_observations_unique": 44857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 15.1
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.870],
      "number_observations": 85442,
      "number_observations_unique": 44269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 21.1
        },
        {
          "type": "Completeness",
          "value": 90.500
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.140],
      "number_observations": 85266,
      "number_observations_unique": 44242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 26.6
        },
        {
          "type": "Completeness",
          "value": 90.800
        }
      ]
    },
    {
      "resolution_limits": [29.324,2.690],
      "number_observations": 87415,
      "number_observations_unique": 45633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 32.1
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    }
  ]

}
  

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


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