Data quality metrics extracted from 3t0p.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": "d2a7d149989729c535438942b821cb79",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.76,
    "b": 95.56,
    "c": 84.01,
    "alpha": 90.00,
    "beta": 115.94,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97936],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.632,2.26],
    "number_observations_unique": 41878,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 11.620
      },
      {
        "type": "Completeness",
        "value": 93.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.340,2.260],
      "number_observations": 16816,
      "number_observations_unique": 8062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.578
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.340],
      "number_observations": 16020,
      "number_observations_unique": 7679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.430],
      "number_observations": 16960,
      "number_observations_unique": 8121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.540],
      "number_observations": 17536,
      "number_observations_unique": 8403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.680],
      "number_observations": 17033,
      "number_observations_unique": 8165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.850],
      "number_observations": 16695,
      "number_observations_unique": 8023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.070],
      "number_observations": 15826,
      "number_observations_unique": 7658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.370],
      "number_observations": 15449,
      "number_observations_unique": 7561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 19.6
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [4.850,3.860],
      "number_observations": 15107,
      "number_observations_unique": 7446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 28.7
        },
        {
          "type": "Completeness",
          "value": 89.400
        }
      ]
    },
    {
      "resolution_limits": [29.632,4.850],
      "number_observations": 15355,
      "number_observations_unique": 7660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 32.4
        },
        {
          "type": "Completeness",
          "value": 89.700
        }
      ]
    }
  ]

}
  

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


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