Data quality metrics extracted from 3b5e.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": "6cbbcb577c6c1bb031111710ad308fea",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 47.16,
    "b": 105.00,
    "c": 123.62,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000,0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.643,1.75],
    "number_observations_unique": 62118,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 10.850
      },
      {
        "type": "Completeness",
        "value": 97.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.81,1.75],
      "number_observations": 10979,
      "number_observations_unique": 10112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.556
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 87.80
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.81],
      "number_observations": 19052,
      "number_observations_unique": 13076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.89],
      "number_observations": 16504,
      "number_observations_unique": 10989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [2.07,1.97],
      "number_observations": 17382,
      "number_observations_unique": 11491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.07],
      "number_observations": 18264,
      "number_observations_unique": 11994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.20],
      "number_observations": 18174,
      "number_observations_unique": 11993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.37],
      "number_observations": 18358,
      "number_observations_unique": 12023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.61],
      "number_observations": 18257,
      "number_observations_unique": 11900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 16.0
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    },
    {
      "resolution_limits": [3.76,2.99],
      "number_observations": 17932,
      "number_observations_unique": 11643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 25.8
        },
        {
          "type": "Completeness",
          "value": 97.70
        }
      ]
    },
    {
      "resolution_limits": [29.643,3.76],
      "number_observations": 18718,
      "number_observations_unique": 11540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 33.5
        },
        {
          "type": "Completeness",
          "value": 95.40
        }
      ]
    }
  ]

}
  

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


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