Data quality metrics extracted from 3r12.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": "44937d2b2f304b2552b529c2329f1020",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 53.812,
    "b": 51.818,
    "c": 84.735,
    "alpha": 90.00,
    "beta": 95.23,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97776],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.226,1.75],
    "number_observations_unique": 40637,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 10.910
      },
      {
        "type": "Completeness",
        "value": 86.200
      },
      {
        "type": "Redundancy",
        "value": 3.56
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.750],
      "number_observations": 2564,
      "number_observations_unique": 1523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 33.700
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.810],
      "number_observations": 10035,
      "number_observations_unique": 3116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.542
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 60.900
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.890],
      "number_observations": 11743,
      "number_observations_unique": 3496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.410
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 80.000
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.970],
      "number_observations": 16070,
      "number_observations_unique": 4416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.070],
      "number_observations": 17128,
      "number_observations_unique": 4614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.200],
      "number_observations": 17248,
      "number_observations_unique": 4628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.370],
      "number_observations": 17579,
      "number_observations_unique": 4689,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.610],
      "number_observations": 17570,
      "number_observations_unique": 4700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 13.8
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.760,2.990],
      "number_observations": 17380,
      "number_observations_unique": 4647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 20.4
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [47.226,3.760],
      "number_observations": 17435,
      "number_observations_unique": 4808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 27.4
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    }
  ]

}
  

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


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