Data quality metrics extracted from 3q1t.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": "2228da8b91929b93ed054daf19b50383",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 124.92,
    "b": 136.89,
    "c": 104.38,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.35],
    "number_observations_unique": 74741,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 16.58
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 4.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.41,2.35],
      "number_observations_unique": 5505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.520
        },
        {
          "type": "I/SigI",
          "value": 2.82
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [10.51,7.43],
      "number_observations_unique": 1632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 48.55
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [7.43,6.07],
      "number_observations_unique": 2066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 39.57
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [6.07,5.25],
      "number_observations_unique": 2412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 36.70
        },
        {
          "type": "Completeness",
          "value": 99.2
        }
      ]
    },
    {
      "resolution_limits": [5.25,4.70],
      "number_observations_unique": 2725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 37.88
        },
        {
          "type": "Completeness",
          "value": 99.4
        }
      ]
    },
    {
      "resolution_limits": [4.70,4.29],
      "number_observations_unique": 2975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 37.84
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [4.29,3.97],
      "number_observations_unique": 3246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 36.03
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [3.97,3.72],
      "number_observations_unique": 3448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 28.44
        },
        {
          "type": "Completeness",
          "value": 97.4
        }
      ]
    },
    {
      "resolution_limits": [3.72,3.50],
      "number_observations_unique": 3694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 25.82
        },
        {
          "type": "Completeness",
          "value": 97.4
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.32],
      "number_observations_unique": 3878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 20.34
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.17],
      "number_observations_unique": 4063,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 15.92
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [3.17,3.03],
      "number_observations_unique": 4258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 12.49
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [3.03,2.91],
      "number_observations_unique": 4413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 10.58
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.81],
      "number_observations_unique": 4616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 8.77
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.71],
      "number_observations_unique": 4732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 7.20
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.63],
      "number_observations_unique": 4933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "I/SigI",
          "value": 5.49
        },
        {
          "type": "Completeness",
          "value": 99.4
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.55],
      "number_observations_unique": 5049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 5.02
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.48],
      "number_observations_unique": 5228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "I/SigI",
          "value": 4.34
        },
        {
          "type": "Completeness",
          "value": 99.8
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.41],
      "number_observations_unique": 5352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "I/SigI",
          "value": 3.59
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [50,10.51],
      "number_observations_unique": 954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 49.58
        },
        {
          "type": "Completeness",
          "value": 96.1
        }
      ]
    }
  ]

}
  

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


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