Data quality metrics extracted from 4l5a.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": "0de4a224f25157d128875434fea60637",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 81.068,
    "b": 82.680,
    "c": 150.558,
    "alpha": 90.00,
    "beta": 101.34,
    "gamma": 90.00
  },
  "wavelengths": [0.96860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,2.299],
    "number_observations_unique": 158912,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 13.020
      },
      {
        "type": "Completeness",
        "value": 93.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.299],
      "number_observations": 48737,
      "number_observations_unique": 25362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 3.530
        },
        {
          "type": "Completeness",
          "value": 92.500
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.440],
      "number_observations": 49646,
      "number_observations_unique": 25324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 5.050
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.600],
      "number_observations": 45465,
      "number_observations_unique": 23262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 7.480
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.810],
      "number_observations": 42452,
      "number_observations_unique": 21681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 10.890
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.080],
      "number_observations": 37757,
      "number_observations_unique": 19355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 15.570
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.440],
      "number_observations": 22164,
      "number_observations_unique": 11855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 19.660
        },
        {
          "type": "Completeness",
          "value": 67.200
        }
      ]
    },
    {
      "resolution_limits": [4.830,3.960],
      "number_observations": 27949,
      "number_observations_unique": 14409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 27.200
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [6.730,4.830],
      "number_observations": 21582,
      "number_observations_unique": 11168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 27.350
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [30.00,6.730],
      "number_observations": 12861,
      "number_observations_unique": 6496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 32.350
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    }
  ]

}
  

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


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