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

Data quality metrics extracted from 2p4g.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": "3b1be4f8f104b0c335c010ea634bd34b",
  "space_group_name": "P 64",
  "unit_cell": {
    "a": 113.51,
    "b": 113.51,
    "c": 55.94,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000,0.97922,0.97939,0.91162],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.273,2.30],
    "number_observations_unique": 18260,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 11.610
      },
      {
        "type": "Completeness",
        "value": 97.300
      },
      {
        "type": "Redundancy",
        "value": 3.66
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "number_observations": 6212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.41
        },
        {
          "type": "I/SigI",
          "value": 1.76
        },
        {
          "type": "Completeness",
          "value": 92.9
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.38],
      "number_observations": 7165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 98.5
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.48],
      "number_observations": 6684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 98.2
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.59],
      "number_observations": 6742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 97.4
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.73],
      "number_observations": 6781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 98.2
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.90],
      "number_observations": 6730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 8.4
        },
        {
          "type": "Completeness",
          "value": 98.1
        }
      ]
    },
    {
      "resolution_limits": [3.43,3.12],
      "number_observations": 6623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 13.4
        },
        {
          "type": "Completeness",
          "value": 97.5
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.43],
      "number_observations": 6471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 20.4
        },
        {
          "type": "Completeness",
          "value": 96.4
        }
      ]
    },
    {
      "resolution_limits": [4.93,3.93],
      "number_observations": 6566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 27.4
        },
        {
          "type": "Completeness",
          "value": 98.2
        }
      ]
    },
    {
      "resolution_limits": [28.3,4.93],
      "number_observations": 6889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 30.1
        },
        {
          "type": "Completeness",
          "value": 97.4
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	28.273	28.300	2.480
High resolution limit [Å]	2.300	4.930	2.380
R(merge)	0.0520	0.0210	0.3370
Completeness [%]	97.3	97.4	98.5
Multiplicity	3.7	-	-

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

Resolution [Å]			R(merge)	Completeness [%]
28.300	-	4.930	0.0210	97.4
4.930	-	3.930	0.0300	98.2
3.930	-	3.430	0.0390	96.4
3.430	-	3.120	0.0540	97.5
3.120	-	2.900	0.0950	98.1
2.900	-	2.730	0.1390	98.2
2.730	-	2.590	0.2320	97.4
2.590	-	2.480	0.2660	98.2
2.480	-	2.380	0.3370	98.5
2.380	-	2.300	0.4100	92.9