Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3qc2.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": "1aa2b6c7ba2ec76cc874783093f32eed",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 137.070,
    "b": 137.070,
    "c": 81.042,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.95370,0.97950,0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.310,2.30],
    "number_observations": 215276,
    "number_observations_unique": 38497,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.117
      },
      {
        "type": "R(meas)",
        "value": 0.145
      },
      {
        "type": "I/SigI",
        "value": 8.840
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 5.59
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.380,2.300],
      "number_observations": 18669,
      "number_observations_unique": 6671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.705
        },
        {
          "type": "R(meas)",
          "value": 0.874
        },
        {
          "type": "I/SigI",
          "value": 1.53
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.380],
      "number_observations": 22681,
      "number_observations_unique": 7809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.616
        },
        {
          "type": "R(meas)",
          "value": 0.761
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.480],
      "number_observations": 21391,
      "number_observations_unique": 7349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "R(meas)",
          "value": 0.654
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.590],
      "number_observations": 22215,
      "number_observations_unique": 7649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.401
        },
        {
          "type": "R(meas)",
          "value": 0.495
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.730],
      "number_observations": 21701,
      "number_observations_unique": 7455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "R(meas)",
          "value": 0.337
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.900],
      "number_observations": 21563,
      "number_observations_unique": 7417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.120],
      "number_observations": 21576,
      "number_observations_unique": 7440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.430],
      "number_observations": 21953,
      "number_observations_unique": 7591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 15.4
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.930,3.930],
      "number_observations": 21481,
      "number_observations_unique": 7462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 20.8
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [28.310,4.930],
      "number_observations": 22046,
      "number_observations_unique": 7650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 22.5
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	28.310	28.310	2.480
High resolution limit [Å]	2.300	4.930	2.380
R(merge)	0.1170	0.0420	0.6160
R(meas)	0.1450	0.0520	0.7610
Completeness [%]	98.0	98.8	98.6
Multiplicity	5.6	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
28.310	-	4.930	0.0420	0.0520	98.8
4.930	-	3.930	0.0450	0.0560	99.2
3.930	-	3.430	0.0660	0.0820	99.1
3.430	-	3.120	0.1080	0.1340	99.1
3.120	-	2.900	0.1860	0.2300	99.1
2.900	-	2.730	0.2730	0.3370	98.8
2.730	-	2.590	0.4010	0.4950	98.7
2.590	-	2.480	0.5300	0.6540	98.7
2.480	-	2.380	0.6160	0.7610	98.6
2.380	-	2.300	0.7050	0.8740	89.6