Data quality metrics extracted from 3sy6.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": "a38b4a308d45dc15b2e59bcac277d40f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 40.409,
    "b": 120.462,
    "c": 53.492,
    "alpha": 90.00,
    "beta": 90.93,
    "gamma": 90.00
  },
  "wavelengths": [0.91162,0.97932,0.97907],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.598,1.90],
    "number_observations_unique": 39169,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 7.380
      },
      {
        "type": "Completeness",
        "value": 95.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.900],
      "number_observations": 15235,
      "number_observations_unique": 7724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.614
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations": 15203,
      "number_observations_unique": 7670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.448
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations": 14597,
      "number_observations_unique": 7368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations": 14677,
      "number_observations_unique": 7422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.250],
      "number_observations": 15117,
      "number_observations_unique": 7643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 15666,
      "number_observations_unique": 7918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations": 15191,
      "number_observations_unique": 7682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations": 15051,
      "number_observations_unique": 7633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [4.080,3.250],
      "number_observations": 14708,
      "number_observations_unique": 7469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 16.5
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [28.598,4.080],
      "number_observations": 14978,
      "number_observations_unique": 7613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 20.9
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    }
  ]

}
  

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


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